7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(2,2-difluoroethylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide

C36H30ClF5N8O4S2 — CID 164516631

About 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(2,2-difluoroethylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide

7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(2,2-difluoroethylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 164516631) has the molecular formula C36H30ClF5N8O4S2 and a molecular weight of 833.26 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(2,2-difluoroethylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(2,2-difluoroethylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide
• PubChem CID: 164516631
• Molecular Formula: C36H30ClF5N8O4S2
• Molecular Weight: 833.26 g/mol
• Exact Mass: 832.14
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(2,2-difluoroethylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide
• SMILES: Cc1nc2cnc(N(C)C3CCN(CC(F)(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)NS(=O)(=O)CC(F)F)csc12
• InChI: InChI=1S/C36H30ClF5N8O4S2/c1-20-46-28-16-45-33(48(2)23-8-12-49(13-9-23)19-36(40,41)42)26(15-43)30(28)35(52)50(20)11-3-4-21-5-6-22(37)14-25(21)24-7-10-44-31-27(17-55-32(24)31)34(51)47-56(53,54)18-29(38)39/h5-7,10,14,16-17,23,29H,8-9,11-13,18-19H2,1-2H3,(H,47,51)
• InChIKey: IQYQWKMPQZWFPS-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 154.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.26
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(2,2-difluoroethylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide?

The IUPAC name of 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(2,2-difluoroethylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide (CID 164516631) is 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(2,2-difluoroethylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide.

What is the SMILES notation for 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(2,2-difluoroethylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide?

The canonical SMILES for 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(2,2-difluoroethylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide is Cc1nc2cnc(N(C)C3CCN(CC(F)(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)NS(=O)(=O)CC(F)F)csc12.

What is the InChIKey of 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(2,2-difluoroethylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide?

The InChIKey is IQYQWKMPQZWFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClF5N8O4S2/c1-20-46-28-16-45-33(48(2)23-8-12-49(13-9-23)19-36(40,41)42)26(15-43)30(28)35(52)50(20)11-3-4-21-5-6-22(37)14-25(21)24-7-10-44-31-27(17-55-32(24)31)34(51)47-56(53,54)18-29(38)39/h5-7,10,14,16-17,23,29H,8-9,11-13,18-19H2,1-2H3,(H,47,51).

What are the key properties of 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(2,2-difluoroethylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide?

7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(2,2-difluoroethylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 833.26 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(2,2-difluoroethylsulfonyl)thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 164516631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).