(3R)-3-(7-cyano-4-hydroxy-4-methylquinazolin-3-yl)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide

C31H32F3N7O4 — CID 130243469

About (3R)-3-(7-cyano-4-hydroxy-4-methylquinazolin-3-yl)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide

(3R)-3-(7-cyano-4-hydroxy-4-methylquinazolin-3-yl)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide (PubChem CID 130243469) has the molecular formula C31H32F3N7O4 and a molecular weight of 623.64 g/mol. Its IUPAC name is (3R)-3-(7-cyano-4-hydroxy-4-methylquinazolin-3-yl)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-(7-cyano-4-hydroxy-4-methylquinazolin-3-yl)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
• PubChem CID: 130243469
• Molecular Formula: C31H32F3N7O4
• Molecular Weight: 623.64 g/mol
• Exact Mass: 623.25
• IUPAC Name: (3R)-3-(7-cyano-4-hydroxy-4-methylquinazolin-3-yl)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
• SMILES: CC(C)n1c(=O)n(CC2CC2(F)F)c(=O)c2cc(NC(=O)N3CCC[C@@H](N4C=Nc5cc(C#N)ccc5C4(C)O)C3)c(F)cc21
• InChI: InChI=1S/C31H32F3N7O4/c1-17(2)41-26-11-23(32)25(10-21(26)27(42)39(29(41)44)14-19-12-31(19,33)34)37-28(43)38-8-4-5-20(15-38)40-16-36-24-9-18(13-35)6-7-22(24)30(40,3)45/h6-7,9-11,16-17,19-20,45H,4-5,8,12,14-15H2,1-3H3,(H,37,43)/t19?,20-,30?/m1/s1
• InChIKey: BAECWHVNVUUUPI-BIFDFYJPSA-N
• XLogP: 4.25
• TPSA: 135.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.64
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(7-cyano-4-hydroxy-4-methylquinazolin-3-yl)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?

The IUPAC name of (3R)-3-(7-cyano-4-hydroxy-4-methylquinazolin-3-yl)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide (CID 130243469) is (3R)-3-(7-cyano-4-hydroxy-4-methylquinazolin-3-yl)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-(7-cyano-4-hydroxy-4-methylquinazolin-3-yl)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-3-(7-cyano-4-hydroxy-4-methylquinazolin-3-yl)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide is CC(C)n1c(=O)n(CC2CC2(F)F)c(=O)c2cc(NC(=O)N3CCC[C@@H](N4C=Nc5cc(C#N)ccc5C4(C)O)C3)c(F)cc21.

What is the InChIKey of (3R)-3-(7-cyano-4-hydroxy-4-methylquinazolin-3-yl)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?

The InChIKey is BAECWHVNVUUUPI-BIFDFYJPSA-N. The full InChI is InChI=1S/C31H32F3N7O4/c1-17(2)41-26-11-23(32)25(10-21(26)27(42)39(29(41)44)14-19-12-31(19,33)34)37-28(43)38-8-4-5-20(15-38)40-16-36-24-9-18(13-35)6-7-22(24)30(40,3)45/h6-7,9-11,16-17,19-20,45H,4-5,8,12,14-15H2,1-3H3,(H,37,43)/t19?,20-,30?/m1/s1.

What are the key properties of (3R)-3-(7-cyano-4-hydroxy-4-methylquinazolin-3-yl)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide?

(3R)-3-(7-cyano-4-hydroxy-4-methylquinazolin-3-yl)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide has a molecular weight of 623.64 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(7-cyano-4-hydroxy-4-methylquinazolin-3-yl)-N-[3-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide is sourced from PubChem (CID 130243469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).