2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C29H24F5N5O3 — CID 167264797

IUPAC2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C)cc2CC3)c(F)c1F
InChIInChI=1S/C29H24F5N5O3/c1-14-3-7-20-15(11-14)9-10-39-27(37-20)22(26(35)40)25(38-39)18-6-4-16(23(30)24(18)31)13-36-28(41)19-12-17(29(32,33)34)5-8-21(19)42-2/h3-8,11-12,37H,9-10,13H2,1-2H3,(H2,35,40)(H,36,41)
InChIKeyLIOOEZCJNFSKLJ-UHFFFAOYSA-N
MW585.53 g/mol
LogP5.49
Rot. Bonds6

About 2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167264797) has the molecular formula C29H24F5N5O3 and a molecular weight of 585.53 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167264797
Molecular FormulaC29H24F5N5O3
Molecular Weight585.53 g/mol
Exact Mass585.18
IUPAC Name2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C)cc2CC3)c(F)c1F
InChIInChI=1S/C29H24F5N5O3/c1-14-3-7-20-15(11-14)9-10-39-27(37-20)22(26(35)40)25(38-39)18-6-4-16(23(30)24(18)31)13-36-28(41)19-12-17(29(32,33)34)5-8-21(19)42-2/h3-8,11-12,37H,9-10,13H2,1-2H3,(H2,35,40)(H,36,41)
InChIKeyLIOOEZCJNFSKLJ-UHFFFAOYSA-N
XLogP5.49
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.53
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide with MolForge

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Related Compounds

8-tert-butyl-2-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 174304042
8-tert-butyl-2-[4-[[(4,5-difluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167265222
8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 174299800
8-tert-butyl-2-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 174299799
2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167264786
2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 170553224
8-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 174303993
2-[2-fluoro-3-methyl-4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151790
2-[2-fluoro-3-methyl-4-(quinoxalin-2-ylcarbamoyl)phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151898
8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151741
8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151553
8-tert-butyl-2-[4-[(4-ethoxy-2-pyridinyl)carbamoyl]-2-fluoro-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 170108854

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167264797) is 2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is COc1ccc(C(F)(F)F)cc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C)cc2CC3)c(F)c1F.
What is the InChIKey of 2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is LIOOEZCJNFSKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F5N5O3/c1-14-3-7-20-15(11-14)9-10-39-27(37-20)22(26(35)40)25(38-39)18-6-4-16(23(30)24(18)31)13-36-28(41)19-12-17(29(32,33)34)5-8-21(19)42-2/h3-8,11-12,37H,9-10,13H2,1-2H3,(H2,35,40)(H,36,41).
What are the key properties of 2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 585.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167264797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).