N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

C26H32F3N7O2 — CID 68917970

IUPACN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCNC(=O)C(NC(=O)c1nc(-c2cc(F)c(F)cc2F)n2c1CN(Cc1cnn(C)c1)CCC2)C(C)(C)C
InChIInChI=1S/C26H32F3N7O2/c1-26(2,3)22(25(38)30-4)33-24(37)21-20-14-35(13-15-11-31-34(5)12-15)7-6-8-36(20)23(32-21)16-9-18(28)19(29)10-17(16)27/h9-12,22H,6-8,13-14H2,1-5H3,(H,30,38)(H,33,37)
InChIKeyJOBWZQCZFFERTM-UHFFFAOYSA-N
MW531.58 g/mol
LogP3.00
Rot. Bonds6

About N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 68917970) has the molecular formula C26H32F3N7O2 and a molecular weight of 531.58 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID68917970
Molecular FormulaC26H32F3N7O2
Molecular Weight531.58 g/mol
Exact Mass531.26
IUPAC NameN-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCNC(=O)C(NC(=O)c1nc(-c2cc(F)c(F)cc2F)n2c1CN(Cc1cnn(C)c1)CCC2)C(C)(C)C
InChIInChI=1S/C26H32F3N7O2/c1-26(2,3)22(25(38)30-4)33-24(37)21-20-14-35(13-15-11-31-34(5)12-15)7-6-8-36(20)23(32-21)16-9-18(28)19(29)10-17(16)27/h9-12,22H,6-8,13-14H2,1-5H3,(H,30,38)(H,33,37)
InChIKeyJOBWZQCZFFERTM-UHFFFAOYSA-N
XLogP3.00
TPSA97.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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CID 71288502
4-N-cyclopentyl-4-N,1-dimethyl-5-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyrazole-4,5-dicarboxamide
CID 71288554
4-N-cyclobutyl-4-N,1-dimethyl-5-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyrazole-4,5-dicarboxamide
CID 71288555
5-(Azetidine-1-carbonyl)-3-methyl-3H[1,2,3]triazole-4-carboxylic acid [2-(1-methyl-4-phenyl-1H-imidazol-2-yl)-ethyl]-amide
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4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 71288645
4-N-(2-fluoroethyl)-4-N,1-dimethyl-5-N-[(7R)-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]pyrazole-4,5-dicarboxamide
CID 165414915
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CID 11551529
(S)-N-(3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-8-methyl-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 25132791
SCD1 inhibitor-4
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4-N-cyclopropyl-4-N,1-dimethyl-5-N-[(7R)-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]pyrazole-4,5-dicarboxamide
CID 165414894
4-(azetidine-1-carbonyl)-1-methyl-N-[(7R)-3-methyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]pyrazole-5-carboxamide
CID 165414908

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 68917970) is N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CNC(=O)C(NC(=O)c1nc(-c2cc(F)c(F)cc2F)n2c1CN(Cc1cnn(C)c1)CCC2)C(C)(C)C.
What is the InChIKey of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is JOBWZQCZFFERTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O2/c1-26(2,3)22(25(38)30-4)33-24(37)21-20-14-35(13-15-11-31-34(5)12-15)7-6-8-36(20)23(32-21)16-9-18(28)19(29)10-17(16)27/h9-12,22H,6-8,13-14H2,1-5H3,(H,30,38)(H,33,37).
What are the key properties of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 531.58 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-[(1-methylpyrazol-4-yl)methyl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 68917970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).