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

C25H20ClN7O3 — CID 166043549

IUPAC2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide
SMILESO=C(Nc1ccccn1)c1ccc(CN2C(=O)c3[nH]ncc3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C25H20ClN7O3/c26-18-11-15(7-8-17(18)23(34)31-21-6-2-4-10-28-21)14-33-20(12-16-5-1-3-9-27-16)24(35)30-19-13-29-32-22(19)25(33)36/h1-11,13,20H,12,14H2,(H,29,32)(H,30,35)(H,28,31,34)
InChIKeyKWFDNOZCTBRRTA-UHFFFAOYSA-N
MW501.93 g/mol
LogP3.31
Rot. Bonds6

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

2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide (PubChem CID 166043549) has the molecular formula C25H20ClN7O3 and a molecular weight of 501.93 g/mol. Its IUPAC name is 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide
PubChem CID166043549
Molecular FormulaC25H20ClN7O3
Molecular Weight501.93 g/mol
Exact Mass501.13
IUPAC Name2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide
SMILESO=C(Nc1ccccn1)c1ccc(CN2C(=O)c3[nH]ncc3NC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C25H20ClN7O3/c26-18-11-15(7-8-17(18)23(34)31-21-6-2-4-10-28-21)14-33-20(12-16-5-1-3-9-27-16)24(35)30-19-13-29-32-22(19)25(33)36/h1-11,13,20H,12,14H2,(H,29,32)(H,30,35)(H,28,31,34)
InChIKeyKWFDNOZCTBRRTA-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-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide with MolForge

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Related Compounds

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CID 9931699
4-chloro-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(4-pyridinyl)-4-piperidinyl]ethyl]-1Hpyrazole-3-carboxamide
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2-chloro-4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-(5-methylpyrazin-2-yl)benzamide
CID 132214508
3-amino-5-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
CID 155286699
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CID 10693595
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N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide
CID 122184139
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4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-N-hydroxy-1-methylpyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide (CID 166043549) is 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide is O=C(Nc1ccccn1)c1ccc(CN2C(=O)c3[nH]ncc3NC(=O)C2Cc2ccccn2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide?
The InChIKey is KWFDNOZCTBRRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O3/c26-18-11-15(7-8-17(18)23(34)31-21-6-2-4-10-28-21)14-33-20(12-16-5-1-3-9-27-16)24(35)30-19-13-29-32-22(19)25(33)36/h1-11,13,20H,12,14H2,(H,29,32)(H,30,35)(H,28,31,34).
What are the key properties of 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide?
2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-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-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 166043549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).