7-[5-chloro-2-[3-[5-cyano-6-[4-[3-(difluoromethoxy)azetidin-1-yl]piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C35H28ClF2N7O4S — CID 155571135

About 7-[5-chloro-2-[3-[5-cyano-6-[4-[3-(difluoromethoxy)azetidin-1-yl]piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[3-[5-cyano-6-[4-[3-(difluoromethoxy)azetidin-1-yl]piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 155571135) has the molecular formula C35H28ClF2N7O4S and a molecular weight of 716.17 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[4-[3-(difluoromethoxy)azetidin-1-yl]piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[3-[5-cyano-6-[4-[3-(difluoromethoxy)azetidin-1-yl]piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 155571135
• Molecular Formula: C35H28ClF2N7O4S
• Molecular Weight: 716.17 g/mol
• Exact Mass: 715.16
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-6-[4-[3-(difluoromethoxy)azetidin-1-yl]piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cnc(N3CCC(N4CC(OC(F)F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C35H28ClF2N7O4S/c1-19-42-28-15-41-32(43-11-7-22(8-12-43)44-16-23(17-44)49-35(37)38)26(14-39)29(28)33(46)45(19)10-2-3-20-4-5-21(36)13-25(20)24-6-9-40-30-27(34(47)48)18-50-31(24)30/h4-6,9,13,15,18,22-23,35H,7-8,10-12,16-17H2,1H3,(H,47,48)
• InChIKey: GDHDMELMADDCEL-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 137.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.17
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[3-[5-cyano-6-[4-[3-(difluoromethoxy)azetidin-1-yl]piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[3-[5-cyano-6-[4-[3-(difluoromethoxy)azetidin-1-yl]piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 155571135) is 7-[5-chloro-2-[3-[5-cyano-6-[4-[3-(difluoromethoxy)azetidin-1-yl]piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[3-[5-cyano-6-[4-[3-(difluoromethoxy)azetidin-1-yl]piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[3-[5-cyano-6-[4-[3-(difluoromethoxy)azetidin-1-yl]piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cnc(N3CCC(N4CC(OC(F)F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

What is the InChIKey of 7-[5-chloro-2-[3-[5-cyano-6-[4-[3-(difluoromethoxy)azetidin-1-yl]piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is GDHDMELMADDCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClF2N7O4S/c1-19-42-28-15-41-32(43-11-7-22(8-12-43)44-16-23(17-44)49-35(37)38)26(14-39)29(28)33(46)45(19)10-2-3-20-4-5-21(36)13-25(20)24-6-9-40-30-27(34(47)48)18-50-31(24)30/h4-6,9,13,15,18,22-23,35H,7-8,10-12,16-17H2,1H3,(H,47,48).

What are the key properties of 7-[5-chloro-2-[3-[5-cyano-6-[4-[3-(difluoromethoxy)azetidin-1-yl]piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[3-[5-cyano-6-[4-[3-(difluoromethoxy)azetidin-1-yl]piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 716.17 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[3-[5-cyano-6-[4-[3-(difluoromethoxy)azetidin-1-yl]piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155571135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).