(2S)-1-[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C16H14F5N5O — CID 59374520

About (2S)-1-[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2S)-1-[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59374520) has the molecular formula C16H14F5N5O and a molecular weight of 387.31 g/mol. Its IUPAC name is (2S)-1-[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• PubChem CID: 59374520
• Molecular Formula: C16H14F5N5O
• Molecular Weight: 387.31 g/mol
• Exact Mass: 387.11
• IUPAC Name: (2S)-1-[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• SMILES: O=C(NCC(F)(F)F)[C@@H]1CCCN1c1nc(-c2cccnc2F)ncc1F
• InChI: InChI=1S/C16H14F5N5O/c17-10-7-23-13(9-3-1-5-22-12(9)18)25-14(10)26-6-2-4-11(26)15(27)24-8-16(19,20)21/h1,3,5,7,11H,2,4,6,8H2,(H,24,27)/t11-/m0/s1
• InChIKey: AHQKPYMHCMTCHN-NSHDSACASA-N
• XLogP: 2.46
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.31
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59374520) is (2S)-1-[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)[C@@H]1CCCN1c1nc(-c2cccnc2F)ncc1F.

What is the InChIKey of (2S)-1-[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The InChIKey is AHQKPYMHCMTCHN-NSHDSACASA-N. The full InChI is InChI=1S/C16H14F5N5O/c17-10-7-23-13(9-3-1-5-22-12(9)18)25-14(10)26-6-2-4-11(26)15(27)24-8-16(19,20)21/h1,3,5,7,11H,2,4,6,8H2,(H,24,27)/t11-/m0/s1.

What are the key properties of (2S)-1-[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

(2S)-1-[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 387.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[5-fluoro-2-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59374520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).