N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

C62H68F6N14O4 — CID 159039369

IUPACN-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1nc2c(F)c(-c3cnccc3C(=O)N3CC(F)(F)C3)ccc2n1C)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](c1nc2ccc(-c3cnccc3C(=O)N3CC(F)(F)C3)c(F)c2n1C)C1CCC(C)CC1
InChIInChI=1S/2C31H34F3N7O2/c1-4-41-24(12-14-36-41)29(42)38-26(19-7-5-18(2)6-8-19)28-37-27-23(39(28)3)10-9-20(25(27)32)22-15-35-13-11-21(22)30(43)40-16-31(33,34)17-40;1-4-41-24(12-14-36-41)29(42)38-26(19-7-5-18(2)6-8-19)28-37-23-10-9-20(25(32)27(23)39(28)3)22-15-35-13-11-21(22)30(43)40-16-31(33,34)17-40/h2*9-15,18-19,26H,4-8,16-17H2,1-3H3,(H,38,42)/t2*18?,19?,26-/m00/s1
InChIKeyJVWAHJKOZPORPF-VIHCXBASSA-N
MW1187.31 g/mol
LogP10.76
Rot. Bonds14

About N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 159039369) has the molecular formula C62H68F6N14O4 and a molecular weight of 1187.31 g/mol. Its IUPAC name is N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
PubChem CID159039369
Molecular FormulaC62H68F6N14O4
Molecular Weight1187.31 g/mol
Exact Mass1186.55
IUPAC NameN-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1nc2c(F)c(-c3cnccc3C(=O)N3CC(F)(F)C3)ccc2n1C)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](c1nc2ccc(-c3cnccc3C(=O)N3CC(F)(F)C3)c(F)c2n1C)C1CCC(C)CC1
InChIInChI=1S/2C31H34F3N7O2/c1-4-41-24(12-14-36-41)29(42)38-26(19-7-5-18(2)6-8-19)28-37-27-23(39(28)3)10-9-20(25(27)32)22-15-35-13-11-21(22)30(43)40-16-31(33,34)17-40;1-4-41-24(12-14-36-41)29(42)38-26(19-7-5-18(2)6-8-19)28-37-23-10-9-20(25(32)27(23)39(28)3)22-15-35-13-11-21(22)30(43)40-16-31(33,34)17-40/h2*9-15,18-19,26H,4-8,16-17H2,1-3H3,(H,38,42)/t2*18?,19?,26-/m00/s1
InChIKeyJVWAHJKOZPORPF-VIHCXBASSA-N
XLogP10.76
TPSA195.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.31
LogP ≤ 510.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide with MolForge

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Related Compounds

(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[5-methyl-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[3,2-d]pyrimidin-2-yl]indol-2-yl]methanone
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CID 58665941
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CID 68811604
N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 88996442
[4-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
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4-[8-amino-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[1-cyclopentyl-4-(trifluoromethyl)piperidin-2-yl]benzamide
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[4-[4-[1-[[2-[9-(Difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 123628698

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (CID 159039369) is N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](c1nc2c(F)c(-c3cnccc3C(=O)N3CC(F)(F)C3)ccc2n1C)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](c1nc2ccc(-c3cnccc3C(=O)N3CC(F)(F)C3)c(F)c2n1C)C1CCC(C)CC1.
What is the InChIKey of N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is JVWAHJKOZPORPF-VIHCXBASSA-N. The full InChI is InChI=1S/2C31H34F3N7O2/c1-4-41-24(12-14-36-41)29(42)38-26(19-7-5-18(2)6-8-19)28-37-27-23(39(28)3)10-9-20(25(27)32)22-15-35-13-11-21(22)30(43)40-16-31(33,34)17-40;1-4-41-24(12-14-36-41)29(42)38-26(19-7-5-18(2)6-8-19)28-37-23-10-9-20(25(32)27(23)39(28)3)22-15-35-13-11-21(22)30(43)40-16-31(33,34)17-40/h2*9-15,18-19,26H,4-8,16-17H2,1-3H3,(H,38,42)/t2*18?,19?,26-/m00/s1.
What are the key properties of N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 1187.31 g/mol, XLogP of 10.76, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 159039369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).