4-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C29H26F3N7O3 — CID 175271238

About 4-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

4-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 175271238) has the molecular formula C29H26F3N7O3 and a molecular weight of 577.57 g/mol. Its IUPAC name is 4-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• PubChem CID: 175271238
• Molecular Formula: C29H26F3N7O3
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.20
• IUPAC Name: 4-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(C#N)c(-c3ccc(F)c(F)c3F)nc21
• InChI: InChI=1S/C29H26F3N7O3/c1-14(2)23-25(15(3)7-8-34-23)39-27-19(26(36-28(39)40)38-10-9-37(29(41)42)13-16(38)4)11-17(12-33)24(35-27)18-5-6-20(30)22(32)21(18)31/h5-8,11,14,16H,9-10,13H2,1-4H3,(H,41,42)
• InChIKey: SSKVFWOFVRDEOG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The IUPAC name of 4-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 175271238) is 4-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for 4-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The canonical SMILES for 4-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(C#N)c(-c3ccc(F)c(F)c3F)nc21.

What is the InChIKey of 4-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

The InChIKey is SSKVFWOFVRDEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O3/c1-14(2)23-25(15(3)7-8-34-23)39-27-19(26(36-28(39)40)38-10-9-37(29(41)42)13-16(38)4)11-17(12-33)24(35-27)18-5-6-20(30)22(32)21(18)31/h5-8,11,14,16H,9-10,13H2,1-4H3,(H,41,42).

What are the key properties of 4-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?

4-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 577.57 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-(2,3,4-trifluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175271238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).