1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide

C38H32F10N14O4 — CID 159602620

IUPAC1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccc(F)cc3F)n2)CCn2nc(C(F)(F)F)cc21.CN1C(=O)[C@H](NC(=O)c2ncn(Cc3ccc(F)cc3F)n2)CCn2nc(C(F)(F)F)cc21
InChIInChI=1S/2C19H16F5N7O2/c2*1-29-15-7-14(19(22,23)24)27-31(15)5-4-13(18(29)33)26-17(32)16-25-9-30(28-16)8-10-2-3-11(20)6-12(10)21/h2*2-3,6-7,9,13H,4-5,8H2,1H3,(H,26,32)/t2*13-/m10/s1
InChIKeyMLRGCASMAQVRCO-JACLSRQLSA-N
MW938.75 g/mol
LogP3.97
Rot. Bonds8

About 1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide

1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 159602620) has the molecular formula C38H32F10N14O4 and a molecular weight of 938.75 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
PubChem CID159602620
Molecular FormulaC38H32F10N14O4
Molecular Weight938.75 g/mol
Exact Mass938.26
IUPAC Name1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccc(F)cc3F)n2)CCn2nc(C(F)(F)F)cc21.CN1C(=O)[C@H](NC(=O)c2ncn(Cc3ccc(F)cc3F)n2)CCn2nc(C(F)(F)F)cc21
InChIInChI=1S/2C19H16F5N7O2/c2*1-29-15-7-14(19(22,23)24)27-31(15)5-4-13(18(29)33)26-17(32)16-25-9-30(28-16)8-10-2-3-11(20)6-12(10)21/h2*2-3,6-7,9,13H,4-5,8H2,1H3,(H,26,32)/t2*13-/m10/s1
InChIKeyMLRGCASMAQVRCO-JACLSRQLSA-N
XLogP3.97
TPSA195.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.75
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

bis(1-benzyl-N-[(6S)-2-(1-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide);methane
CID 157377602
3-[(6S)-6-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-2-yl]azetidine-1-carboxylic acid
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1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
CID 155480480
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1-benzyl-N-[2-(2-ethoxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;buta-1,3-diene
CID 145225470
N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 139368071
1-[(2-fluorophenyl)methyl]-N-(5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl)-1,2,4-triazole-3-carboxamide
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1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide
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(7S)-7-(2,2-difluoropropyl)-N-[(6S)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-7-methyl-5H-furo[3,4-d]pyrimidine-2-carboxamide
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3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid
CID 146226045
N-[(3S)-7-fluoro-8-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 168952410

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide (CID 159602620) is 1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccc(F)cc3F)n2)CCn2nc(C(F)(F)F)cc21.CN1C(=O)[C@H](NC(=O)c2ncn(Cc3ccc(F)cc3F)n2)CCn2nc(C(F)(F)F)cc21.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is MLRGCASMAQVRCO-JACLSRQLSA-N. The full InChI is InChI=1S/2C19H16F5N7O2/c2*1-29-15-7-14(19(22,23)24)27-31(15)5-4-13(18(29)33)26-17(32)16-25-9-30(28-16)8-10-2-3-11(20)6-12(10)21/h2*2-3,6-7,9,13H,4-5,8H2,1H3,(H,26,32)/t2*13-/m10/s1.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide?
1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 938.75 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 159602620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).