N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride

C22H29ClF2N6O — CID 175566186

IUPACN-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride
SMILESCCC(N)c1ccc2nc(C(NC(=O)c3ccnn3C)C3CCC(F)(F)CC3)[nH]c2c1.Cl
InChIInChI=1S/C22H28F2N6O.ClH/c1-3-15(25)14-4-5-16-17(12-14)28-20(27-16)19(13-6-9-22(23,24)10-7-13)29-21(31)18-8-11-26-30(18)2;/h4-5,8,11-13,15,19H,3,6-7,9-10,25H2,1-2H3,(H,27,28)(H,29,31);1H
InChIKeyFXKVWJSKXRCZLF-UHFFFAOYSA-N
MW466.96 g/mol
LogP4.42
Rot. Bonds6

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

N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride (PubChem CID 175566186) has the molecular formula C22H29ClF2N6O and a molecular weight of 466.96 g/mol. Its IUPAC name is N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride
PubChem CID175566186
Molecular FormulaC22H29ClF2N6O
Molecular Weight466.96 g/mol
Exact Mass466.21
IUPAC NameN-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride
SMILESCCC(N)c1ccc2nc(C(NC(=O)c3ccnn3C)C3CCC(F)(F)CC3)[nH]c2c1.Cl
InChIInChI=1S/C22H28F2N6O.ClH/c1-3-15(25)14-4-5-16-17(12-14)28-20(27-16)19(13-6-9-22(23,24)10-7-13)29-21(31)18-8-11-26-30(18)2;/h4-5,8,11-13,15,19H,3,6-7,9-10,25H2,1-2H3,(H,27,28)(H,29,31);1H
InChIKeyFXKVWJSKXRCZLF-UHFFFAOYSA-N
XLogP4.42
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.96
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-isocyano-1H-benzimidazol-2-yl)methyl]-2-methylpyrazole-3-carboxamide
CID 172509285
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)-(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
[[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium
CID 175566217
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
N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
CID 170191730
5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide
CID 172509341
N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide
CID 175566010
3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide
CID 172509377
N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175566173
1-(2-cyclopentyl-3H-benzimidazol-5-yl)propan-1-amine
CID 82497477

Frequently Asked Questions

What is the IUPAC name of N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride?
The IUPAC name of N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride (CID 175566186) is N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride is CCC(N)c1ccc2nc(C(NC(=O)c3ccnn3C)C3CCC(F)(F)CC3)[nH]c2c1.Cl.
What is the InChIKey of N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride?
The InChIKey is FXKVWJSKXRCZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O.ClH/c1-3-15(25)14-4-5-16-17(12-14)28-20(27-16)19(13-6-9-22(23,24)10-7-13)29-21(31)18-8-11-26-30(18)2;/h4-5,8,11-13,15,19H,3,6-7,9-10,25H2,1-2H3,(H,27,28)(H,29,31);1H.
What are the key properties of N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride?
N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride has a molecular weight of 466.96 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 175566186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).