lithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide

C80H70LiN21O11 — CID 158126805

IUPAClithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide
SMILESCOC(=O)C1CN(C(=O)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)C1.COC(=O)C1CNC1.O=C(O)C1CN(C(=O)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)C1.O=C(O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1.[Li+].[OH-]
InChIInChI=1S/C27H23N7O3.C26H21N7O3.C22H16N6O2.C5H9NO2.Li.H2O/c1-37-27(36)20-14-34(15-20)26(35)23-10-17-2-3-18(11-22(17)32-23)25-28-9-8-24(33-25)31-21-6-4-16(5-7-21)19-12-29-30-13-19;34-25(33-13-19(14-33)26(35)36)22-9-16-1-2-17(10-21(16)31-22)24-27-8-7-23(32-24)30-20-5-3-15(4-6-20)18-11-28-29-12-18;29-22(30)19-9-14-1-2-15(10-18(14)27-19)21-23-8-7-20(28-21)26-17-5-3-13(4-6-17)16-11-24-25-12-16;1-8-5(7)4-2-6-3-4;;/h2-13,20,32H,14-15H2,1H3,(H,29,30)(H,28,31,33);1-12,19,31H,13-14H2,(H,28,29)(H,35,36)(H,27,30,32);1-12,27H,(H,24,25)(H,29,30)(H,23,26,28);4,6H,2-3H2,1H3;;1H2/q;;;;+1;/p-1
InChIKeyFSGVXYPANLHKEY-UHFFFAOYSA-M
MW1508.52 g/mol
LogP8.58
Rot. Bonds18

About lithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide

lithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide (PubChem CID 158126805) has the molecular formula C80H70LiN21O11 and a molecular weight of 1508.52 g/mol. Its IUPAC name is lithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide
PubChem CID158126805
Molecular FormulaC80H70LiN21O11
Molecular Weight1508.52 g/mol
Exact Mass1507.57
IUPAC Namelithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide
SMILESCOC(=O)C1CN(C(=O)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)C1.COC(=O)C1CNC1.O=C(O)C1CN(C(=O)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)C1.O=C(O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1.[Li+].[OH-]
InChIInChI=1S/C27H23N7O3.C26H21N7O3.C22H16N6O2.C5H9NO2.Li.H2O/c1-37-27(36)20-14-34(15-20)26(35)23-10-17-2-3-18(11-22(17)32-23)25-28-9-8-24(33-25)31-21-6-4-16(5-7-21)19-12-29-30-13-19;34-25(33-13-19(14-33)26(35)36)22-9-16-1-2-17(10-21(16)31-22)24-27-8-7-23(32-24)30-20-5-3-15(4-6-20)18-11-28-29-12-18;29-22(30)19-9-14-1-2-15(10-18(14)27-19)21-23-8-7-20(28-21)26-17-5-3-13(4-6-17)16-11-24-25-12-16;1-8-5(7)4-2-6-3-4;;/h2-13,20,32H,14-15H2,1H3,(H,29,30)(H,28,31,33);1-12,19,31H,13-14H2,(H,28,29)(H,35,36)(H,27,30,32);1-12,27H,(H,24,25)(H,29,30)(H,23,26,28);4,6H,2-3H2,1H3;;1H2/q;;;;+1;/p-1
InChIKeyFSGVXYPANLHKEY-UHFFFAOYSA-M
XLogP8.58
TPSA456.69 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001508.52
LogP ≤ 58.58
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Analyze lithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide with MolForge

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Related Compounds

N,N-dimethyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;(5-fluoro-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;[4-hydroxy-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-(1-methylindazol-3-yl)methanone;1H-indazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(1-methylindazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-methyl-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(7-prop-1-en-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid;1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]propan-1-one
CID 162081497
N-ethyl-3-methyl-N-[2-[5-morpholin-4-yl-1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]piperidin-3-yl]ethyl]-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137387396
propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate
CID 137387420
1,5-Dimethyl-7-propan-2-ylindole-2-carboxylic acid;3-methyl-5-(1-methyl-3-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;1-methyl-5-(1-methylpyrazol-4-yl)-3-propan-2-ylindole;1-methyl-3-propan-2-ylindole-5-carboxamide;1-methyl-3-propan-2-yl-5-pyridin-2-ylindole;1-methyl-3-propan-2-yl-5-pyrimidin-2-ylindole;1-methyl-7-propan-2-yl-5-(pyrrolidin-1-ylmethyl)indole-2-carboxylic acid;1-[(3-methyl-2-pyridinyl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-(2-piperidin-1-ylethyl)-3-propan-2-ylindole-6-carboxamide
CID 157436362
2-(4-acetylpiperazin-1-yl)-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-[2-(dimethylamino)ethyl]-4-propan-2-ylindole-6-carboxylic acid;1-methyl-7-propan-2-ylindazole-3-carboxylic acid;2-methyl-7-propan-2-ylindazole-3-carboxylic acid;1-methyl-7-propan-2-yl-3-(3H-1,2,4-triazol-5-yl)indole;2-(2-methylpropyl)-6-piperidin-1-ylpyridine-4-carboxylic acid;2-(2-morpholin-4-ylethyl)-7-propan-2-ylindazole-5-carboxylic acid
CID 157480902
6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methylpyridine-3-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyrimidine-5-carboxylic acid
CID 158450232
6-(1H-indazol-6-yl)-8-[(5-morpholin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridine-5-carboxylic acid;methyl 6-(1H-indazol-6-yl)-8-[(5-morpholin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridine-5-carboxylate
CID 158659325
6-(1H-indazol-6-yl)-8-[(5-morpholin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridine-5-carboxylic acid;[6-(1H-indazol-6-yl)-8-[(5-morpholin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]methanol
CID 158876648
2-[4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]phenyl]acetic acid;3-(4-fluorophenyl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyrazol-3-yl]-3-pyridin-4-ylpropan-1-one;4-[3-[1-methyl-5-(2-pyridin-3-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid
CID 158912597
(3-aminopyrrolidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone;3'-methylspiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxylic acid;3'-methyl-N-[1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-3-yl]spiro[4,10-dihydro-1H-pyrazolo[5,4-a]carbazole-5,1'-cyclobutane]-7-carboxamide
CID 159839163
5-amino-N-methyl-1H-indazole-3-carboxamide;1H-indazole-3-carboxylic acid;N-methyl-5-nitro-1H-indazole-3-carboxamide;N-methyl-5-[[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]-1H-indazole-3-carboxamide;5-nitro-1H-indazole-3-carboxylic acid
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8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 1-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carboxylate;methyl 4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1H-pyrrole-2-carboxylate;methyl 1-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-3-carboxylate;methyl 2-[1-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetate
CID 160152085

Frequently Asked Questions

What is the IUPAC name of lithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide?
The IUPAC name of lithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide (CID 158126805) is lithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide.
What is the SMILES notation for lithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide?
The canonical SMILES for lithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide is COC(=O)C1CN(C(=O)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)C1.COC(=O)C1CNC1.O=C(O)C1CN(C(=O)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)C1.O=C(O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1.[Li+].[OH-].
What is the InChIKey of lithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide?
The InChIKey is FSGVXYPANLHKEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23N7O3.C26H21N7O3.C22H16N6O2.C5H9NO2.Li.H2O/c1-37-27(36)20-14-34(15-20)26(35)23-10-17-2-3-18(11-22(17)32-23)25-28-9-8-24(33-25)31-21-6-4-16(5-7-21)19-12-29-30-13-19;34-25(33-13-19(14-33)26(35)36)22-9-16-1-2-17(10-21(16)31-22)24-27-8-7-23(32-24)30-20-5-3-15(4-6-20)18-11-28-29-12-18;29-22(30)19-9-14-1-2-15(10-18(14)27-19)21-23-8-7-20(28-21)26-17-5-3-13(4-6-17)16-11-24-25-12-16;1-8-5(7)4-2-6-3-4;;/h2-13,20,32H,14-15H2,1H3,(H,29,30)(H,28,31,33);1-12,19,31H,13-14H2,(H,28,29)(H,35,36)(H,27,30,32);1-12,27H,(H,24,25)(H,29,30)(H,23,26,28);4,6H,2-3H2,1H3;;1H2/q;;;;+1;/p-1.
What are the key properties of lithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide?
lithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide has a molecular weight of 1508.52 g/mol, XLogP of 8.58, 18 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methyl azetidine-3-carboxylate;methyl 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylate;1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carbonyl]azetidine-3-carboxylic acid;6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylic acid;hydroxide is sourced from PubChem (CID 158126805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).