bromomethylbenzene;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;(2R)-1,2-diethylpyrrolidine;(2R)-2-ethylpyrrolidine;bis([(2S)-1-ethylpyrrolidin-2-yl]methanol);methane;sulfane;2,2,2-trifluoroacetaldehyde

C117H201BrCl2F9N19O14S10 — CID 159893201

About bromomethylbenzene;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;(2R)-1,2-diethylpyrrolidine;(2R)-2-ethylpyrrolidine;bis([(2S)-1-ethylpyrrolidin-2-yl]methanol);methane;sulfane;2,2,2-trifluoroacetaldehyde

bromomethylbenzene;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;(2R)-1,2-diethylpyrrolidine;(2R)-2-ethylpyrrolidine;bis([(2S)-1-ethylpyrrolidin-2-yl]methanol);methane;sulfane;2,2,2-trifluoroacetaldehyde (PubChem CID 159893201) has the molecular formula C117H201BrCl2F9N19O14S10 and a molecular weight of 2740.48 g/mol. Its IUPAC name is bromomethylbenzene;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;(2R)-1,2-diethylpyrrolidine;(2R)-2-ethylpyrrolidine;bis([(2S)-1-ethylpyrrolidin-2-yl]methanol);methane;sulfane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: bromomethylbenzene;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;(2R)-1,2-diethylpyrrolidine;(2R)-2-ethylpyrrolidine;bis([(2S)-1-ethylpyrrolidin-2-yl]methanol);methane;sulfane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159893201
• Molecular Formula: C117H201BrCl2F9N19O14S10
• Molecular Weight: 2740.48 g/mol
• Exact Mass: 2736.12
• IUPAC Name: bromomethylbenzene;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;(2R)-1,2-diethylpyrrolidine;(2R)-2-ethylpyrrolidine;bis([(2S)-1-ethylpyrrolidin-2-yl]methanol);methane;sulfane;2,2,2-trifluoroacetaldehyde
• SMILES: BrCc1ccccc1.C.CC(C)(C)OC(=O)N1CCC[C@H]1CO.CCN1CCC[C@H]1CO.CCN1CCC[C@H]1CO.CC[C@@H]1CCCN1.CC[C@@H]1CCCN1C(=O)OC(C)(C)C.CC[C@@H]1CCCN1CC.O=CC(F)(F)F.S.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H41ClF3N7O3.C26H30ClF3N6O3S.C11H21NO2.C10H19NO3.C8H17N.C7H7Br.2C7H15NO.C6H13N.C2HF3O.CH4.9H2S/c1-6-40-13-8-9-21(40)20-45-29-38-25-19-41(26-11-7-10-24(33)27(26)32(34,35)36)14-12-23(25)28(39-29)42-15-16-43(22(18-42)17-37-5)30(44)46-31(2,3)4;1-25(2,3)39-24(37)36-12-11-35(14-16(36)13-31-4)22-17-9-10-34(15-19(17)32-23(33-22)40(5)38)20-8-6-7-18(27)21(20)26(28,29)30;1-5-9-7-6-8-12(9)10(13)14-11(2,3)4;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;1-3-8-6-5-7-9(8)4-2;8-6-7-4-2-1-3-5-7;2*1-2-8-5-3-4-7(8)6-9;1-2-6-4-3-5-7-6;3-2(4,5)1-6;;;;;;;;;;/h7,10-11,21-22H,6,8-9,12-20H2,1-4H3;6-8,16H,9-15H2,1-3,5H3;9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;8H,3-7H2,1-2H3;1-5H,6H2;2*7,9H,2-6H2,1H3;6-7H,2-5H2,1H3;1H;1H4;9*1H2/t21-,22-;16-,40?;9-;2*8-;;2*7-;6-;;;;;;;;;;;/m00101.001.........../s1
• InChIKey: NVACKAHQPOKLFX-XBCQLBOFSA-N
• XLogP: 23.82
• TPSA: 320.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2740.48
LogP ≤ 5	23.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bromomethylbenzene;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;(2R)-1,2-diethylpyrrolidine;(2R)-2-ethylpyrrolidine;bis([(2S)-1-ethylpyrrolidin-2-yl]methanol);methane;sulfane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of bromomethylbenzene;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;(2R)-1,2-diethylpyrrolidine;(2R)-2-ethylpyrrolidine;bis([(2S)-1-ethylpyrrolidin-2-yl]methanol);methane;sulfane;2,2,2-trifluoroacetaldehyde (CID 159893201) is bromomethylbenzene;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;(2R)-1,2-diethylpyrrolidine;(2R)-2-ethylpyrrolidine;bis([(2S)-1-ethylpyrrolidin-2-yl]methanol);methane;sulfane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for bromomethylbenzene;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;(2R)-1,2-diethylpyrrolidine;(2R)-2-ethylpyrrolidine;bis([(2S)-1-ethylpyrrolidin-2-yl]methanol);methane;sulfane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for bromomethylbenzene;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;(2R)-1,2-diethylpyrrolidine;(2R)-2-ethylpyrrolidine;bis([(2S)-1-ethylpyrrolidin-2-yl]methanol);methane;sulfane;2,2,2-trifluoroacetaldehyde is BrCc1ccccc1.C.CC(C)(C)OC(=O)N1CCC[C@H]1CO.CCN1CCC[C@H]1CO.CCN1CCC[C@H]1CO.CC[C@@H]1CCCN1.CC[C@@H]1CCCN1C(=O)OC(C)(C)C.CC[C@@H]1CCCN1CC.O=CC(F)(F)F.S.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3CC)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of bromomethylbenzene;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;(2R)-1,2-diethylpyrrolidine;(2R)-2-ethylpyrrolidine;bis([(2S)-1-ethylpyrrolidin-2-yl]methanol);methane;sulfane;2,2,2-trifluoroacetaldehyde?

The InChIKey is NVACKAHQPOKLFX-XBCQLBOFSA-N. The full InChI is InChI=1S/C32H41ClF3N7O3.C26H30ClF3N6O3S.C11H21NO2.C10H19NO3.C8H17N.C7H7Br.2C7H15NO.C6H13N.C2HF3O.CH4.9H2S/c1-6-40-13-8-9-21(40)20-45-29-38-25-19-41(26-11-7-10-24(33)27(26)32(34,35)36)14-12-23(25)28(39-29)42-15-16-43(22(18-42)17-37-5)30(44)46-31(2,3)4;1-25(2,3)39-24(37)36-12-11-35(14-16(36)13-31-4)22-17-9-10-34(15-19(17)32-23(33-22)40(5)38)20-8-6-7-18(27)21(20)26(28,29)30;1-5-9-7-6-8-12(9)10(13)14-11(2,3)4;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;1-3-8-6-5-7-9(8)4-2;8-6-7-4-2-1-3-5-7;2*1-2-8-5-3-4-7(8)6-9;1-2-6-4-3-5-7-6;3-2(4,5)1-6;;;;;;;;;;/h7,10-11,21-22H,6,8-9,12-20H2,1-4H3;6-8,16H,9-15H2,1-3,5H3;9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;8H,3-7H2,1-2H3;1-5H,6H2;2*7,9H,2-6H2,1H3;6-7H,2-5H2,1H3;1H;1H4;9*1H2/t21-,22-;16-,40?;9-;2*8-;;2*7-;6-;;;;;;;;;;;/m00101.001.........../s1.

What are the key properties of bromomethylbenzene;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;(2R)-1,2-diethylpyrrolidine;(2R)-2-ethylpyrrolidine;bis([(2S)-1-ethylpyrrolidin-2-yl]methanol);methane;sulfane;2,2,2-trifluoroacetaldehyde?

bromomethylbenzene;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;(2R)-1,2-diethylpyrrolidine;(2R)-2-ethylpyrrolidine;bis([(2S)-1-ethylpyrrolidin-2-yl]methanol);methane;sulfane;2,2,2-trifluoroacetaldehyde has a molecular weight of 2740.48 g/mol, XLogP of 23.82, 21 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bromomethylbenzene;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-2-ethylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;(2R)-1,2-diethylpyrrolidine;(2R)-2-ethylpyrrolidine;bis([(2S)-1-ethylpyrrolidin-2-yl]methanol);methane;sulfane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159893201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).