(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide

C26H31F2N5O2 — CID 165140057

IUPAC(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)c(F)c1)C1=CNNN1
InChIInChI=1S/C26H31F2N5O2/c1-15(2)20-10-9-18(11-21(20)28)24(17-7-5-4-6-8-17)30-25(34)23-12-19(27)14-33(23)26(35)16(3)22-13-29-32-31-22/h4-11,13,15-16,19,23-24,29,31-32H,12,14H2,1-3H3,(H,30,34)/t16?,19-,23+,24+/m1/s1
InChIKeyPBNXHCKUCXQEOP-XEYIRDINSA-N
MW483.56 g/mol
LogP3.18
Rot. Bonds7

About (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165140057) has the molecular formula C26H31F2N5O2 and a molecular weight of 483.56 g/mol. Its IUPAC name is (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID165140057
Molecular FormulaC26H31F2N5O2
Molecular Weight483.56 g/mol
Exact Mass483.24
IUPAC Name(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)c(F)c1)C1=CNNN1
InChIInChI=1S/C26H31F2N5O2/c1-15(2)20-10-9-18(11-21(20)28)24(17-7-5-4-6-8-17)30-25(34)23-12-19(27)14-33(23)26(35)16(3)22-13-29-32-31-22/h4-11,13,15-16,19,23-24,29,31-32H,12,14H2,1-3H3,(H,30,34)/t16?,19-,23+,24+/m1/s1
InChIKeyPBNXHCKUCXQEOP-XEYIRDINSA-N
XLogP3.18
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide (CID 165140057) is (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide is CC(C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)c(F)c1)C1=CNNN1.
What is the InChIKey of (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is PBNXHCKUCXQEOP-XEYIRDINSA-N. The full InChI is InChI=1S/C26H31F2N5O2/c1-15(2)20-10-9-18(11-21(20)28)24(17-7-5-4-6-8-17)30-25(34)23-12-19(27)14-33(23)26(35)16(3)22-13-29-32-31-22/h4-11,13,15-16,19,23-24,29,31-32H,12,14H2,1-3H3,(H,30,34)/t16?,19-,23+,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 483.56 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).