(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

C25H24F4N6O2 — CID 165138632

IUPAC(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1cn[nH]n1
InChIInChI=1S/C25H24F4N6O2/c26-16-8-20(35(13-16)21(36)9-17-12-30-34-33-17)24(37)32-22(14-4-2-1-3-5-14)19-7-6-18(23(27)31-19)15-10-25(28,29)11-15/h1-7,12,15-16,20,22H,8-11,13H2,(H,32,37)(H,30,33,34)/t16-,20+,22+/m1/s1
InChIKeyYKYWGHJLTRXMPA-BUVFEPMLSA-N
MW516.50 g/mol
LogP3.24
Rot. Bonds7

About (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138632) has the molecular formula C25H24F4N6O2 and a molecular weight of 516.50 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165138632
Molecular FormulaC25H24F4N6O2
Molecular Weight516.50 g/mol
Exact Mass516.19
IUPAC Name(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1cn[nH]n1
InChIInChI=1S/C25H24F4N6O2/c26-16-8-20(35(13-16)21(36)9-17-12-30-34-33-17)24(37)32-22(14-4-2-1-3-5-14)19-7-6-18(23(27)31-19)15-10-25(28,29)11-15/h1-7,12,15-16,20,22H,8-11,13H2,(H,32,37)(H,30,33,34)/t16-,20+,22+/m1/s1
InChIKeyYKYWGHJLTRXMPA-BUVFEPMLSA-N
XLogP3.24
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 165138632) is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is O=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1cn[nH]n1.
What is the InChIKey of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is YKYWGHJLTRXMPA-BUVFEPMLSA-N. The full InChI is InChI=1S/C25H24F4N6O2/c26-16-8-20(35(13-16)21(36)9-17-12-30-34-33-17)24(37)32-22(14-4-2-1-3-5-14)19-7-6-18(23(27)31-19)15-10-25(28,29)11-15/h1-7,12,15-16,20,22H,8-11,13H2,(H,32,37)(H,30,33,34)/t16-,20+,22+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 516.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).