(2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

C25H26F4N6O2 — CID 165138735

IUPAC(2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1cnc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C25H26F4N6O2/c1-14(2)18-12-30-20(10-19(18)25(27,28)29)23(15-6-4-3-5-7-15)32-24(37)21-8-16(26)13-35(21)22(36)9-17-11-31-34-33-17/h3-7,10-12,14,16,21,23H,8-9,13H2,1-2H3,(H,32,37)(H,31,33,34)/t16-,21+,23?/m1/s1
InChIKeyOPKQQCAHEGHOPF-FJEIIGRJSA-N
MW518.52 g/mol
LogP3.73
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138735) has the molecular formula C25H26F4N6O2 and a molecular weight of 518.52 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165138735
Molecular FormulaC25H26F4N6O2
Molecular Weight518.52 g/mol
Exact Mass518.21
IUPAC Name(2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1cnc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C25H26F4N6O2/c1-14(2)18-12-30-20(10-19(18)25(27,28)29)23(15-6-4-3-5-7-15)32-24(37)21-8-16(26)13-35(21)22(36)9-17-11-31-34-33-17/h3-7,10-12,14,16,21,23H,8-9,13H2,1-2H3,(H,32,37)(H,31,33,34)/t16-,21+,23?/m1/s1
InChIKeyOPKQQCAHEGHOPF-FJEIIGRJSA-N
XLogP3.73
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 165138735) is (2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is CC(C)c1cnc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is OPKQQCAHEGHOPF-FJEIIGRJSA-N. The full InChI is InChI=1S/C25H26F4N6O2/c1-14(2)18-12-30-20(10-19(18)25(27,28)29)23(15-6-4-3-5-7-15)32-24(37)21-8-16(26)13-35(21)22(36)9-17-11-31-34-33-17/h3-7,10-12,14,16,21,23H,8-9,13H2,1-2H3,(H,32,37)(H,31,33,34)/t16-,21+,23?/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 518.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).