(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

C25H26F4N4O — CID 110076086

IUPAC(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)n1ccc(C2C[C@@H](C(=O)Nc3cccc(F)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H26F4N4O/c1-24(2,3)33-11-10-20(32-33)19-14-21(23(34)30-18-9-5-8-17(26)13-18)31-22(19)15-6-4-7-16(12-15)25(27,28)29/h4-13,19,21-22,31H,14H2,1-3H3,(H,30,34)/t19?,21-,22-/m0/s1
InChIKeyMNCKWMUMDMXWGD-GFUWAVFVSA-N
MW474.50 g/mol
LogP5.62
Rot. Bonds4

About (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 110076086) has the molecular formula C25H26F4N4O and a molecular weight of 474.50 g/mol. Its IUPAC name is (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID110076086
Molecular FormulaC25H26F4N4O
Molecular Weight474.50 g/mol
Exact Mass474.20
IUPAC Name(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)n1ccc(C2C[C@@H](C(=O)Nc3cccc(F)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H26F4N4O/c1-24(2,3)33-11-10-20(32-33)19-14-21(23(34)30-18-9-5-8-17(26)13-18)31-22(19)15-6-4-7-16(12-15)25(27,28)29/h4-13,19,21-22,31H,14H2,1-3H3,(H,30,34)/t19?,21-,22-/m0/s1
InChIKeyMNCKWMUMDMXWGD-GFUWAVFVSA-N
XLogP5.62
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (CID 110076086) is (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is CC(C)(C)n1ccc(C2C[C@@H](C(=O)Nc3cccc(F)c3)N[C@H]2c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is MNCKWMUMDMXWGD-GFUWAVFVSA-N. The full InChI is InChI=1S/C25H26F4N4O/c1-24(2,3)33-11-10-20(32-33)19-14-21(23(34)30-18-9-5-8-17(26)13-18)31-22(19)15-6-4-7-16(12-15)25(27,28)29/h4-13,19,21-22,31H,14H2,1-3H3,(H,30,34)/t19?,21-,22-/m0/s1.
What are the key properties of (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 474.50 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110076086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).