2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

C29H20Cl2F3N5O3 — CID 167666572

About 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 167666572) has the molecular formula C29H20Cl2F3N5O3 and a molecular weight of 614.41 g/mol. Its IUPAC name is 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 167666572
• Molecular Formula: C29H20Cl2F3N5O3
• Molecular Weight: 614.41 g/mol
• Exact Mass: 613.09
• IUPAC Name: 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: O=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3ncc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1Cl
• InChI: InChI=1S/C29H20Cl2F3N5O3/c30-19-10-17-11-24(40)23(12-20-3-1-2-8-35-20)39(28(42)26(17)37-14-19)15-16-4-6-21(22(31)9-16)27(41)38-25-7-5-18(13-36-25)29(32,33)34/h1-10,13-14,23H,11-12,15H2,(H,36,38,41)/t23-/m1/s1
• InChIKey: SSQMQALGIOLDSI-HSZRJFAPSA-N
• XLogP: 5.83
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.41
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 167666572) is 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is O=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3ncc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1Cl.

What is the InChIKey of 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is SSQMQALGIOLDSI-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H20Cl2F3N5O3/c30-19-10-17-11-24(40)23(12-20-3-1-2-8-35-20)39(28(42)26(17)37-14-19)15-16-4-6-21(22(31)9-16)27(41)38-25-7-5-18(13-36-25)29(32,33)34/h1-10,13-14,23H,11-12,15H2,(H,36,38,41)/t23-/m1/s1.

What are the key properties of 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?

2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 614.41 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 167666572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).