[8-cyclopentyl-5-methyl-7-oxo-2-[4-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate

C27H28F6N6O3 — CID 139969363

About [8-cyclopentyl-5-methyl-7-oxo-2-[4-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate

[8-cyclopentyl-5-methyl-7-oxo-2-[4-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 139969363) has the molecular formula C27H28F6N6O3 and a molecular weight of 598.55 g/mol. Its IUPAC name is [8-cyclopentyl-5-methyl-7-oxo-2-[4-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [8-cyclopentyl-5-methyl-7-oxo-2-[4-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 139969363
• Molecular Formula: C27H28F6N6O3
• Molecular Weight: 598.55 g/mol
• Exact Mass: 598.21
• IUPAC Name: [8-cyclopentyl-5-methyl-7-oxo-2-[4-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(NCC(F)(F)F)C4)cc3)nc(OC(=O)C(F)(F)F)c12
• InChI: InChI=1S/C27H28F6N6O3/c1-15-12-20(40)39(19-4-2-3-5-19)22-21(15)23(42-24(41)27(31,32)33)37-25(36-22)35-16-6-8-18(9-7-16)38-11-10-17(13-38)34-14-26(28,29)30/h6-9,12,17,19,34H,2-5,10-11,13-14H2,1H3,(H,35,36,37)
• InChIKey: SDIAPPXVYXOXLH-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-cyclopentyl-5-methyl-7-oxo-2-[4-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [8-cyclopentyl-5-methyl-7-oxo-2-[4-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate (CID 139969363) is [8-cyclopentyl-5-methyl-7-oxo-2-[4-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [8-cyclopentyl-5-methyl-7-oxo-2-[4-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [8-cyclopentyl-5-methyl-7-oxo-2-[4-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(NCC(F)(F)F)C4)cc3)nc(OC(=O)C(F)(F)F)c12.

What is the InChIKey of [8-cyclopentyl-5-methyl-7-oxo-2-[4-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is SDIAPPXVYXOXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N6O3/c1-15-12-20(40)39(19-4-2-3-5-19)22-21(15)23(42-24(41)27(31,32)33)37-25(36-22)35-16-6-8-18(9-7-16)38-11-10-17(13-38)34-14-26(28,29)30/h6-9,12,17,19,34H,2-5,10-11,13-14H2,1H3,(H,35,36,37).

What are the key properties of [8-cyclopentyl-5-methyl-7-oxo-2-[4-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate?

[8-cyclopentyl-5-methyl-7-oxo-2-[4-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 598.55 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [8-cyclopentyl-5-methyl-7-oxo-2-[4-[3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139969363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).