2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide

C28H21ClF3N7O4 — CID 170941465

IUPAC2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide
SMILESCOc1cnnc(NC(=O)c2ccc(CN3C(=O)c4ncc(C(F)(F)F)cc4NC(=O)C3Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C28H21ClF3N7O4/c1-43-18-11-23(38-35-13-18)37-25(40)19-6-5-15(8-20(19)29)14-39-22(10-17-4-2-3-7-33-17)26(41)36-21-9-16(28(30,31)32)12-34-24(21)27(39)42/h2-9,11-13,22H,10,14H2,1H3,(H,36,41)(H,37,38,40)
InChIKeyICTYSUGELZSGTE-UHFFFAOYSA-N
MW611.97 g/mol
LogP4.41
Rot. Bonds7

About 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide

2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide (PubChem CID 170941465) has the molecular formula C28H21ClF3N7O4 and a molecular weight of 611.97 g/mol. Its IUPAC name is 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide
PubChem CID170941465
Molecular FormulaC28H21ClF3N7O4
Molecular Weight611.97 g/mol
Exact Mass611.13
IUPAC Name2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide
SMILESCOc1cnnc(NC(=O)c2ccc(CN3C(=O)c4ncc(C(F)(F)F)cc4NC(=O)C3Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C28H21ClF3N7O4/c1-43-18-11-23(38-35-13-18)37-25(40)19-6-5-15(8-20(19)29)14-39-22(10-17-4-2-3-7-33-17)26(41)36-21-9-16(28(30,31)32)12-34-24(21)27(39)42/h2-9,11-13,22H,10,14H2,1H3,(H,36,41)(H,37,38,40)
InChIKeyICTYSUGELZSGTE-UHFFFAOYSA-N
XLogP4.41
TPSA139.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.97
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide with MolForge

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Related Compounds

methyl (2R)-2-[(3-azido-5-chloropyridine-2-carbonyl)-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate
CID 164916584
2-chloro-4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 164916586
methyl (2R)-2-[(3-amino-5-chloropyridine-2-carbonyl)-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methyl]amino]-3-pyridin-2-ylpropanoate
CID 164916590
2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide
CID 164916603
2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 164916614
2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 166043547
2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6S)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide
CID 166043558
2-chloro-4-[[(3R)-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide
CID 166043562
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-(4-methoxy-2-pyridinyl)benzamide
CID 166043566
2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide
CID 166043569
2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide
CID 166043585
2-chloro-N-(5-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide
CID 166043591

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide?
The IUPAC name of 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide (CID 170941465) is 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide.
What is the SMILES notation for 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide?
The canonical SMILES for 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide is COc1cnnc(NC(=O)c2ccc(CN3C(=O)c4ncc(C(F)(F)F)cc4NC(=O)C3Cc3ccccn3)cc2Cl)c1.
What is the InChIKey of 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide?
The InChIKey is ICTYSUGELZSGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF3N7O4/c1-43-18-11-23(38-35-13-18)37-25(40)19-6-5-15(8-20(19)29)14-39-22(10-17-4-2-3-7-33-17)26(41)36-21-9-16(28(30,31)32)12-34-24(21)27(39)42/h2-9,11-13,22H,10,14H2,1H3,(H,36,41)(H,37,38,40).
What are the key properties of 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide?
2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide has a molecular weight of 611.97 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide is sourced from PubChem (CID 170941465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).