N-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide

C20H20F2N6O — CID 172509285

IUPACN-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide
SMILES[C-]#[N+]c1ccc2nc([C@@H](NC(=O)c3ccnn3C)C3CCC(F)(F)CC3)[nH]c2c1
InChIInChI=1S/C20H20F2N6O/c1-23-13-3-4-14-15(11-13)26-18(25-14)17(12-5-8-20(21,22)9-6-12)27-19(29)16-7-10-24-28(16)2/h3-4,7,10-12,17H,5-6,8-9H2,2H3,(H,25,26)(H,27,29)/t17-/m0/s1
InChIKeyQFCVXNZDCOOKAX-KRWDZBQOSA-N
MW398.42 g/mol
LogP4.14
Rot. Bonds4

About N-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 172509285) has the molecular formula C20H20F2N6O and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide
PubChem CID172509285
Molecular FormulaC20H20F2N6O
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide
SMILES[C-]#[N+]c1ccc2nc([C@@H](NC(=O)c3ccnn3C)C3CCC(F)(F)CC3)[nH]c2c1
InChIInChI=1S/C20H20F2N6O/c1-23-13-3-4-14-15(11-13)26-18(25-14)17(12-5-8-20(21,22)9-6-12)27-19(29)16-7-10-24-28(16)2/h3-4,7,10-12,17H,5-6,8-9H2,2H3,(H,25,26)(H,27,29)/t17-/m0/s1
InChIKeyQFCVXNZDCOOKAX-KRWDZBQOSA-N
XLogP4.14
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride
CID 175566186
N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
CID 171777726
N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methyl-5-(2,3,3-trifluoropropyl)pyrazole-4-carboxamide
CID 175566211
N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
CID 170191730
N-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(2,3,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-[2-(difluoromethoxy)ethyl]triazole-4-carboxamide
CID 175565953
4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 175565944
2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide
CID 112523655
N-[(7-chloro-6-methylimidazo[1,2-b]pyridazin-2-yl)-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
CID 170598447
N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 170425307
2-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 19475610
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-2-methylpyrazole-3-carboxamide
CID 97211410
N-[(S)-[7-[(1R)-1-cyclopropylethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 166822853

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide (CID 172509285) is N-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide is [C-]#[N+]c1ccc2nc([C@@H](NC(=O)c3ccnn3C)C3CCC(F)(F)CC3)[nH]c2c1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is QFCVXNZDCOOKAX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20F2N6O/c1-23-13-3-4-14-15(11-13)26-18(25-14)17(12-5-8-20(21,22)9-6-12)27-19(29)16-7-10-24-28(16)2/h3-4,7,10-12,17H,5-6,8-9H2,2H3,(H,25,26)(H,27,29)/t17-/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-(6-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 172509285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).