N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide

C22H24FN7O2 — CID 155479890

IUPACN-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCN1CC(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)CCn2nc(C3CC3)cc21
InChIInChI=1S/C22H24FN7O2/c1-28-12-19(31)17(8-9-30-20(28)10-18(26-30)14-6-7-14)25-22(32)21-24-13-29(27-21)11-15-4-2-3-5-16(15)23/h2-5,10,13-14,17H,6-9,11-12H2,1H3,(H,25,32)/t17-/m0/s1
InChIKeyZQGKAPQDWZAKNZ-KRWDZBQOSA-N
MW437.48 g/mol
LogP1.75
Rot. Bonds5

About N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide

N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 155479890) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID155479890
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC NameN-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCN1CC(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)CCn2nc(C3CC3)cc21
InChIInChI=1S/C22H24FN7O2/c1-28-12-19(31)17(8-9-30-20(28)10-18(26-30)14-6-7-14)25-22(32)21-24-13-29(27-21)11-15-4-2-3-5-16(15)23/h2-5,10,13-14,17H,6-9,11-12H2,1H3,(H,25,32)/t17-/m0/s1
InChIKeyZQGKAPQDWZAKNZ-KRWDZBQOSA-N
XLogP1.75
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

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
CID 175813156
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
1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
CID 145225698
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
CID 175079207
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
N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 168952007
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
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
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
1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168951966
(6R)-N-cycloheptyl-2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-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
CID 163717514

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide (CID 155479890) is N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide is CN1CC(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)CCn2nc(C3CC3)cc21.
What is the InChIKey of N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is ZQGKAPQDWZAKNZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24FN7O2/c1-28-12-19(31)17(8-9-30-20(28)10-18(26-30)14-6-7-14)25-22(32)21-24-13-29(27-21)11-15-4-2-3-5-16(15)23/h2-5,10,13-14,17H,6-9,11-12H2,1H3,(H,25,32)/t17-/m0/s1.
What are the key properties of N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 437.48 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155479890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).