(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

C25H24F4N6O2 — CID 165139114

IUPAC(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cnnc1C(F)F
InChIInChI=1S/C25H24F4N6O2/c26-16-10-19(35(11-16)20(36)12-34-13-30-33-24(34)22(27)28)25(37)32-21(15-4-2-1-3-5-15)18-9-8-17(14-6-7-14)23(29)31-18/h1-5,8-9,13-14,16,19,21-22H,6-7,10-12H2,(H,32,37)/t16-,19+,21+/m1/s1
InChIKeyYIVSZPFJHPXQHV-PBEJRMEISA-N
MW516.50 g/mol
LogP3.47
Rot. Bonds8

About (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165139114) has the molecular formula C25H24F4N6O2 and a molecular weight of 516.50 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID165139114
Molecular FormulaC25H24F4N6O2
Molecular Weight516.50 g/mol
Exact Mass516.19
IUPAC Name(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cnnc1C(F)F
InChIInChI=1S/C25H24F4N6O2/c26-16-10-19(35(11-16)20(36)12-34-13-30-33-24(34)22(27)28)25(37)32-21(15-4-2-1-3-5-15)18-9-8-17(14-6-7-14)23(29)31-18/h1-5,8-9,13-14,16,19,21-22H,6-7,10-12H2,(H,32,37)/t16-,19+,21+/m1/s1
InChIKeyYIVSZPFJHPXQHV-PBEJRMEISA-N
XLogP3.47
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 165139114) is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is O=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cnnc1C(F)F.
What is the InChIKey of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is YIVSZPFJHPXQHV-PBEJRMEISA-N. The full InChI is InChI=1S/C25H24F4N6O2/c26-16-10-19(35(11-16)20(36)12-34-13-30-33-24(34)22(27)28)25(37)32-21(15-4-2-1-3-5-15)18-9-8-17(14-6-7-14)23(29)31-18/h1-5,8-9,13-14,16,19,21-22H,6-7,10-12H2,(H,32,37)/t16-,19+,21+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 516.50 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165139114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).