lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride

C132H165AlCl5F19LiN27O15 — CID 159189768

IUPAClithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride
SMILESC.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3[C@@H](F)CCN3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CC[C@H](F)[C@H]1C(=O)O.CN1CC[C@H](F)[C@H]1CO.CN1CC[C@H](F)[C@H]1CO.CN1CC[C@H](F)[C@H]1COc1nc(N2CCCCC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1.Cc1ccc(C(F)(F)F)c(-c2cc3nc(F)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.Cc1ccc(C(F)(F)F)c(-c2cc3nc(OC[C@@H]4[C@@H](F)CCN4C)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.[AlH3].[H-].[Li+]
InChIInChI=1S/C30H35ClF4N6O3.C27H28ClF4N7O2.C25H27ClF4N6O.C24H24ClF4N5O2.C10H16FNO4.2C6H12FNO.C3H3ClO.CH4.Al.Li.4H/c1-17-6-7-20(30(33,34)35)25(36-17)18-15-23-19(14-21(18)31)26(38-27(37-23)43-16-24-22(32)8-9-39(24)5)40-10-12-41(13-11-40)28(42)44-29(2,3)4;1-3-23(40)38-8-10-39(11-9-38)25-16-12-18(28)15(24-17(27(30,31)32)4-5-22(33)35-24)13-20(16)34-26(36-25)41-14-21-19(29)6-7-37(21)2;1-35-10-7-18(27)20(35)13-37-24-32-19-12-14(22-16(25(28,29)30)5-6-21(31)33-22)17(26)11-15(19)23(34-24)36-8-3-2-4-9-36;1-13-5-6-16(24(27,28)29)19(30-13)14-12-18-15(11-17(14)25)20(32-21(26)31-18)33-7-9-34(10-8-33)22(35)36-23(2,3)4;1-10(2,3)16-9(15)12-5-4-6(11)7(12)8(13)14;2*1-8-3-2-5(7)6(8)4-9;1-2-3(4)5;;;;;;;/h6-7,14-15,22,24H,8-13,16H2,1-5H3;3-5,12-13,19,21H,1,6-11,14H2,2H3,(H2,33,35);5-6,11-12,18,20H,2-4,7-10,13H2,1H3,(H2,31,33);5-6,11-12H,7-10H2,1-4H3;6-7H,4-5H2,1-3H3,(H,13,14);2*5-6,9H,2-4H2,1H3;2H,1H2;1H4;;;;;;/q;;;;;;;;;;+1;;;;-1/t22-,24+;19-,21+;18-,20+;;6-,7-;2*5-,6+;;;;;;;;/m000.000......../s1
InChIKeyGALBWWHGSNHYLK-CMRTYTMISA-N
MW2942.10 g/mol
LogP20.55
Rot. Bonds22

About lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride

lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride (PubChem CID 159189768) has the molecular formula C132H165AlCl5F19LiN27O15 and a molecular weight of 2942.10 g/mol. Its IUPAC name is lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride.

Molecular Properties

Compound Namelithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride
PubChem CID159189768
Molecular FormulaC132H165AlCl5F19LiN27O15
Molecular Weight2942.10 g/mol
Exact Mass2938.11
IUPAC Namelithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride
SMILESC.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3[C@@H](F)CCN3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CC[C@H](F)[C@H]1C(=O)O.CN1CC[C@H](F)[C@H]1CO.CN1CC[C@H](F)[C@H]1CO.CN1CC[C@H](F)[C@H]1COc1nc(N2CCCCC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1.Cc1ccc(C(F)(F)F)c(-c2cc3nc(F)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.Cc1ccc(C(F)(F)F)c(-c2cc3nc(OC[C@@H]4[C@@H](F)CCN4C)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.[AlH3].[H-].[Li+]
InChIInChI=1S/C30H35ClF4N6O3.C27H28ClF4N7O2.C25H27ClF4N6O.C24H24ClF4N5O2.C10H16FNO4.2C6H12FNO.C3H3ClO.CH4.Al.Li.4H/c1-17-6-7-20(30(33,34)35)25(36-17)18-15-23-19(14-21(18)31)26(38-27(37-23)43-16-24-22(32)8-9-39(24)5)40-10-12-41(13-11-40)28(42)44-29(2,3)4;1-3-23(40)38-8-10-39(11-9-38)25-16-12-18(28)15(24-17(27(30,31)32)4-5-22(33)35-24)13-20(16)34-26(36-25)41-14-21-19(29)6-7-37(21)2;1-35-10-7-18(27)20(35)13-37-24-32-19-12-14(22-16(25(28,29)30)5-6-21(31)33-22)17(26)11-15(19)23(34-24)36-8-3-2-4-9-36;1-13-5-6-16(24(27,28)29)19(30-13)14-12-18-15(11-17(14)25)20(32-21(26)31-18)33-7-9-34(10-8-33)22(35)36-23(2,3)4;1-10(2,3)16-9(15)12-5-4-6(11)7(12)8(13)14;2*1-8-3-2-5(7)6(8)4-9;1-2-3(4)5;;;;;;;/h6-7,14-15,22,24H,8-13,16H2,1-5H3;3-5,12-13,19,21H,1,6-11,14H2,2H3,(H2,33,35);5-6,11-12,18,20H,2-4,7-10,13H2,1H3,(H2,31,33);5-6,11-12H,7-10H2,1-4H3;6-7H,4-5H2,1-3H3,(H,13,14);2*5-6,9H,2-4H2,1H3;2H,1H2;1H4;;;;;;/q;;;;;;;;;;+1;;;;-1/t22-,24+;19-,21+;18-,20+;;6-,7-;2*5-,6+;;;;;;;;/m000.000......../s1
InChIKeyGALBWWHGSNHYLK-CMRTYTMISA-N
XLogP20.55
TPSA467.33 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds22
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002942.10
LogP ≤ 520.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride?
The IUPAC name of lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride (CID 159189768) is lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride.
What is the SMILES notation for lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride?
The canonical SMILES for lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride is C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3[C@@H](F)CCN3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CC[C@H](F)[C@H]1C(=O)O.CN1CC[C@H](F)[C@H]1CO.CN1CC[C@H](F)[C@H]1CO.CN1CC[C@H](F)[C@H]1COc1nc(N2CCCCC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1.Cc1ccc(C(F)(F)F)c(-c2cc3nc(F)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.Cc1ccc(C(F)(F)F)c(-c2cc3nc(OC[C@@H]4[C@@H](F)CCN4C)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride?
The InChIKey is GALBWWHGSNHYLK-CMRTYTMISA-N. The full InChI is InChI=1S/C30H35ClF4N6O3.C27H28ClF4N7O2.C25H27ClF4N6O.C24H24ClF4N5O2.C10H16FNO4.2C6H12FNO.C3H3ClO.CH4.Al.Li.4H/c1-17-6-7-20(30(33,34)35)25(36-17)18-15-23-19(14-21(18)31)26(38-27(37-23)43-16-24-22(32)8-9-39(24)5)40-10-12-41(13-11-40)28(42)44-29(2,3)4;1-3-23(40)38-8-10-39(11-9-38)25-16-12-18(28)15(24-17(27(30,31)32)4-5-22(33)35-24)13-20(16)34-26(36-25)41-14-21-19(29)6-7-37(21)2;1-35-10-7-18(27)20(35)13-37-24-32-19-12-14(22-16(25(28,29)30)5-6-21(31)33-22)17(26)11-15(19)23(34-24)36-8-3-2-4-9-36;1-13-5-6-16(24(27,28)29)19(30-13)14-12-18-15(11-17(14)25)20(32-21(26)31-18)33-7-9-34(10-8-33)22(35)36-23(2,3)4;1-10(2,3)16-9(15)12-5-4-6(11)7(12)8(13)14;2*1-8-3-2-5(7)6(8)4-9;1-2-3(4)5;;;;;;;/h6-7,14-15,22,24H,8-13,16H2,1-5H3;3-5,12-13,19,21H,1,6-11,14H2,2H3,(H2,33,35);5-6,11-12,18,20H,2-4,7-10,13H2,1H3,(H2,31,33);5-6,11-12H,7-10H2,1-4H3;6-7H,4-5H2,1-3H3,(H,13,14);2*5-6,9H,2-4H2,1H3;2H,1H2;1H4;;;;;;/q;;;;;;;;;;+1;;;;-1/t22-,24+;19-,21+;18-,20+;;6-,7-;2*5-,6+;;;;;;;;/m000.000......../s1.
What are the key properties of lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride?
lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride has a molecular weight of 2942.10 g/mol, XLogP of 20.55, 22 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-[6-chloro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;(2R,3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;bis([(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methanol);hydride;methane;prop-2-enoyl chloride is sourced from PubChem (CID 159189768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).