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

C25H32F2N6O — CID 171777726

IUPACN-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N[C@H](c1nc2ccc(C(N)CC3CCC3)cc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H32F2N6O/c1-33-21(9-12-29-33)24(34)32-22(16-7-10-25(26,27)11-8-16)23-30-19-6-5-17(14-20(19)31-23)18(28)13-15-3-2-4-15/h5-6,9,12,14-16,18,22H,2-4,7-8,10-11,13,28H2,1H3,(H,30,31)(H,32,34)/t18?,22-/m0/s1
InChIKeyGMTMSPGJVKOQGN-YSYXNDDBSA-N
MW470.57 g/mol
LogP4.78
Rot. Bonds7

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

N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 171777726) has the molecular formula C25H32F2N6O and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
PubChem CID171777726
Molecular FormulaC25H32F2N6O
Molecular Weight470.57 g/mol
Exact Mass470.26
IUPAC NameN-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)N[C@H](c1nc2ccc(C(N)CC3CCC3)cc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H32F2N6O/c1-33-21(9-12-29-33)24(34)32-22(16-7-10-25(26,27)11-8-16)23-30-19-6-5-17(14-20(19)31-23)18(28)13-15-3-2-4-15/h5-6,9,12,14-16,18,22H,2-4,7-8,10-11,13,28H2,1H3,(H,30,31)(H,32,34)/t18?,22-/m0/s1
InChIKeyGMTMSPGJVKOQGN-YSYXNDDBSA-N
XLogP4.78
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide with MolForge

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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)-(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
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)-(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
N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 67555455
N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
CID 170191730
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
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-[(S)-[7-[(R)-[(2-cyclobutylacetyl)amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 157030984
3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide
CID 172509377

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide (CID 171777726) is N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)N[C@H](c1nc2ccc(C(N)CC3CCC3)cc2[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is GMTMSPGJVKOQGN-YSYXNDDBSA-N. The full InChI is InChI=1S/C25H32F2N6O/c1-33-21(9-12-29-33)24(34)32-22(16-7-10-25(26,27)11-8-16)23-30-19-6-5-17(14-20(19)31-23)18(28)13-15-3-2-4-15/h5-6,9,12,14-16,18,22H,2-4,7-8,10-11,13,28H2,1H3,(H,30,31)(H,32,34)/t18?,22-/m0/s1.
What are the key properties of N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide?
N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 171777726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).