8-cyclopentyl-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one

C26H30F4N6O — CID 10301527

About 8-cyclopentyl-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 10301527) has the molecular formula C26H30F4N6O and a molecular weight of 518.56 g/mol. Its IUPAC name is 8-cyclopentyl-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-cyclopentyl-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 10301527
• Molecular Formula: C26H30F4N6O
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.24
• IUPAC Name: 8-cyclopentyl-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1c(F)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CNCC(F)(F)F)C4)cc3)ncc12
• InChI: InChI=1S/C26H30F4N6O/c1-16-21-13-32-25(34-23(21)36(24(37)22(16)27)20-4-2-3-5-20)33-18-6-8-19(9-7-18)35-11-10-17(14-35)12-31-15-26(28,29)30/h6-9,13,17,20,31H,2-5,10-12,14-15H2,1H3,(H,32,33,34)
• InChIKey: AHOXXNBFKXSVFR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-cyclopentyl-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 10301527) is 8-cyclopentyl-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-cyclopentyl-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-cyclopentyl-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one is Cc1c(F)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CNCC(F)(F)F)C4)cc3)ncc12.

What is the InChIKey of 8-cyclopentyl-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is AHOXXNBFKXSVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N6O/c1-16-21-13-32-25(34-23(21)36(24(37)22(16)27)20-4-2-3-5-20)33-18-6-8-19(9-7-18)35-11-10-17(14-35)12-31-15-26(28,29)30/h6-9,13,17,20,31H,2-5,10-12,14-15H2,1H3,(H,32,33,34).

What are the key properties of 8-cyclopentyl-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?

8-cyclopentyl-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 518.56 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopentyl-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 10301527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).