2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide

C25H20ClN7O3 — CID 166043553

IUPAC2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide
SMILESO=C(Nc1ccccn1)c1ccc(CN2C(=O)c3cn[nH]c3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C25H20ClN7O3/c26-19-11-15(7-8-17(19)23(34)30-21-6-2-4-10-28-21)14-33-20(12-16-5-1-3-9-27-16)24(35)31-22-18(25(33)36)13-29-32-22/h1-11,13,20H,12,14H2,(H,28,30,34)(H2,29,31,32,35)
InChIKeyLMXRAQGPBDOION-UHFFFAOYSA-N
MW501.93 g/mol
LogP3.31
Rot. Bonds6

About 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide

2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide (PubChem CID 166043553) has the molecular formula C25H20ClN7O3 and a molecular weight of 501.93 g/mol. Its IUPAC name is 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide
PubChem CID166043553
Molecular FormulaC25H20ClN7O3
Molecular Weight501.93 g/mol
Exact Mass501.13
IUPAC Name2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide
SMILESO=C(Nc1ccccn1)c1ccc(CN2C(=O)c3cn[nH]c3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C25H20ClN7O3/c26-19-11-15(7-8-17(19)23(34)30-21-6-2-4-10-28-21)14-33-20(12-16-5-1-3-9-27-16)24(35)31-22-18(25(33)36)13-29-32-22/h1-11,13,20H,12,14H2,(H,28,30,34)(H2,29,31,32,35)
InChIKeyLMXRAQGPBDOION-UHFFFAOYSA-N
XLogP3.31
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.93
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-Chloro-4-(1-methyl-1H-pyrazol-3-yl)-phenyl]-(6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-6-yl)-methanone
CID 9931699
4-chloro-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(4-pyridinyl)-4-piperidinyl]ethyl]-1Hpyrazole-3-carboxamide
CID 23630511
5-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(4-pyridinyl)-4-piperidinyl]ethyl]-1Hpyrazole-3-carboxamide
CID 23630512
5-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-[1-(4-pyridinyl)-4-piperidinyl]ethyl]-1Hpyrazole-3-carboxamide
CID 23630811
(3-Chloro-4-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10693595
5-[(2-chlorobenzoyl)amino]-N-[2-[1-(4-pyridinyl)-4-piperidinyl]ethyl]-1H-pyrazole-3-carboxamide
CID 23630810
N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide
CID 122184139
(2-chlorophenyl)-[2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281026
6-[5-({[2-chloro-4-(trifluoromethyl)phenyl] carbonyl}amino)-1-phenyl-1H-pyrazol-3-yl]pyridine-3-carboxamide
CID 118392807
N-{1-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-3-yl}pyridine-2-carboxamide
CID 91887800
N-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide
CID 86279301
N-{1-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-4-yl}pyridine-2-carboxamide
CID 75528195

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide (CID 166043553) is 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide is O=C(Nc1ccccn1)c1ccc(CN2C(=O)c3cn[nH]c3NC(=O)C2Cc2ccccn2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide?
The InChIKey is LMXRAQGPBDOION-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O3/c26-19-11-15(7-8-17(19)23(34)30-21-6-2-4-10-28-21)14-33-20(12-16-5-1-3-9-27-16)24(35)31-22-18(25(33)36)13-29-32-22/h1-11,13,20H,12,14H2,(H,28,30,34)(H2,29,31,32,35).
What are the key properties of 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide?
2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide has a molecular weight of 501.93 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 166043553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).