N-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide

C22H21F2N9O3 — CID 178047121

IUPACN-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide
SMILESCc1nc([C@H](C)NC(=O)c2cc(C(F)F)cc3c2[nH]c(=O)n3C2CC2)n(-c2cc(C(N)=O)ncn2)n1
InChIInChI=1S/C22H21F2N9O3/c1-9(20-29-10(2)31-33(20)16-7-14(19(25)34)26-8-27-16)28-21(35)13-5-11(18(23)24)6-15-17(13)30-22(36)32(15)12-3-4-12/h5-9,12,18H,3-4H2,1-2H3,(H2,25,34)(H,28,35)(H,30,36)/t9-/m0/s1
InChIKeyGBQDUUZKNYJFLL-VIFPVBQESA-N
MW497.47 g/mol
LogP1.87
Rot. Bonds7

About N-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide

N-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide (PubChem CID 178047121) has the molecular formula C22H21F2N9O3 and a molecular weight of 497.47 g/mol. Its IUPAC name is N-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide
PubChem CID178047121
Molecular FormulaC22H21F2N9O3
Molecular Weight497.47 g/mol
Exact Mass497.17
IUPAC NameN-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide
SMILESCc1nc([C@H](C)NC(=O)c2cc(C(F)F)cc3c2[nH]c(=O)n3C2CC2)n(-c2cc(C(N)=O)ncn2)n1
InChIInChI=1S/C22H21F2N9O3/c1-9(20-29-10(2)31-33(20)16-7-14(19(25)34)26-8-27-16)28-21(35)13-5-11(18(23)24)6-15-17(13)30-22(36)32(15)12-3-4-12/h5-9,12,18H,3-4H2,1-2H3,(H2,25,34)(H,28,35)(H,30,36)/t9-/m0/s1
InChIKeyGBQDUUZKNYJFLL-VIFPVBQESA-N
XLogP1.87
TPSA166.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838795
6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838733
6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide
CID 169318304
6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838789
6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide
CID 166838729
6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838824
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide
CID 164930696
3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 167507595
6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-cyclopropyl-N-methylpyridine-3-carboxamide
CID 155586658
6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838862
6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 169318275
1-[1-[6-(5-fluoro-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
CID 25271439

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide (CID 178047121) is N-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide is Cc1nc([C@H](C)NC(=O)c2cc(C(F)F)cc3c2[nH]c(=O)n3C2CC2)n(-c2cc(C(N)=O)ncn2)n1.
What is the InChIKey of N-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide?
The InChIKey is GBQDUUZKNYJFLL-VIFPVBQESA-N. The full InChI is InChI=1S/C22H21F2N9O3/c1-9(20-29-10(2)31-33(20)16-7-14(19(25)34)26-8-27-16)28-21(35)13-5-11(18(23)24)6-15-17(13)30-22(36)32(15)12-3-4-12/h5-9,12,18H,3-4H2,1-2H3,(H2,25,34)(H,28,35)(H,30,36)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide?
N-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide has a molecular weight of 497.47 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 178047121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).