(2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

C26H31FN6O3 — CID 167188492

IUPAC(2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1nc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cn2)nn1C
InChIInChI=1S/C26H31FN6O3/c1-16(2)18-10-11-20(28-14-18)24(17-8-6-5-7-9-17)30-25(35)21-12-19(27)15-33(21)23(34)13-22-29-26(36-4)32(3)31-22/h5-11,14,16,19,21,24H,12-13,15H2,1-4H3,(H,30,35)/t19-,21+,24+/m1/s1
InChIKeyYSXLEMIZNJMRJT-IZIIKQMZSA-N
MW494.57 g/mol
LogP2.73
Rot. Bonds8

About (2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 167188492) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID167188492
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name(2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1nc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cn2)nn1C
InChIInChI=1S/C26H31FN6O3/c1-16(2)18-10-11-20(28-14-18)24(17-8-6-5-7-9-17)30-25(35)21-12-19(27)15-33(21)23(34)13-22-29-26(36-4)32(3)31-22/h5-11,14,16,19,21,24H,12-13,15H2,1-4H3,(H,30,35)/t19-,21+,24+/m1/s1
InChIKeyYSXLEMIZNJMRJT-IZIIKQMZSA-N
XLogP2.73
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 167188492) is (2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is COc1nc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cn2)nn1C.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is YSXLEMIZNJMRJT-IZIIKQMZSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-16(2)18-10-11-20(28-14-18)24(17-8-6-5-7-9-17)30-25(35)21-12-19(27)15-33(21)23(34)13-22-29-26(36-4)32(3)31-22/h5-11,14,16,19,21,24H,12-13,15H2,1-4H3,(H,30,35)/t19-,21+,24+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[2-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).