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

C30H32F3N7O2 — CID 142620711

IUPACN-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C)c2nc3ccc(-c4cnccc4C(=O)N4CC(F)(F)C4)c(F)c3n2C)CC1
InChIInChI=1S/C30H32F3N7O2/c1-17-4-6-18(7-5-17)25(37-28(41)23-11-13-35-39(23)3)27-36-22-9-8-19(24(31)26(22)38(27)2)21-14-34-12-10-20(21)29(42)40-15-30(32,33)16-40/h8-14,17-18,25H,4-7,15-16H2,1-3H3,(H,37,41)/t17?,18?,25-/m0/s1
InChIKeyYAFIEOOMSJZNFG-KRFIBBNCSA-N
MW579.63 g/mol
LogP4.90
Rot. Bonds6

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

N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 142620711) has the molecular formula C30H32F3N7O2 and a molecular weight of 579.63 g/mol. Its IUPAC name is N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
PubChem CID142620711
Molecular FormulaC30H32F3N7O2
Molecular Weight579.63 g/mol
Exact Mass579.26
IUPAC NameN-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C)c2nc3ccc(-c4cnccc4C(=O)N4CC(F)(F)C4)c(F)c3n2C)CC1
InChIInChI=1S/C30H32F3N7O2/c1-17-4-6-18(7-5-17)25(37-28(41)23-11-13-35-39(23)3)27-36-22-9-8-19(24(31)26(22)38(27)2)21-14-34-12-10-20(21)29(42)40-15-30(32,33)16-40/h8-14,17-18,25H,4-7,15-16H2,1-3H3,(H,37,41)/t17?,18?,25-/m0/s1
InChIKeyYAFIEOOMSJZNFG-KRFIBBNCSA-N
XLogP4.90
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-methylpyrazole-3-carboxamide (CID 142620711) is N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-methylpyrazole-3-carboxamide is CC1CCC([C@H](NC(=O)c2ccnn2C)c2nc3ccc(-c4cnccc4C(=O)N4CC(F)(F)C4)c(F)c3n2C)CC1.
What is the InChIKey of N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is YAFIEOOMSJZNFG-KRFIBBNCSA-N. The full InChI is InChI=1S/C30H32F3N7O2/c1-17-4-6-18(7-5-17)25(37-28(41)23-11-13-35-39(23)3)27-36-22-9-8-19(24(31)26(22)38(27)2)21-14-34-12-10-20(21)29(42)40-15-30(32,33)16-40/h8-14,17-18,25H,4-7,15-16H2,1-3H3,(H,37,41)/t17?,18?,25-/m0/s1.
What are the key properties of N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-methylpyrazole-3-carboxamide?
N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 579.63 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[6-[4-(3,3-difluoroazetidine-1-carbonyl)-3-pyridinyl]-7-fluoro-1-methylbenzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 142620711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).