(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide

C26H29F2N5O2 — CID 171097517

IUPAC(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)CC3=CNNN3)c3ccccc3)cc2F)CC1
InChIInChI=1S/C26H29F2N5O2/c1-26(9-10-26)20-8-7-17(11-21(20)28)24(16-5-3-2-4-6-16)30-25(35)22-12-18(27)15-33(22)23(34)13-19-14-29-32-31-19/h2-8,11,14,18,22,24,29,31-32H,9-10,12-13,15H2,1H3,(H,30,35)/t18-,22+,24+/m1/s1
InChIKeyUOFCINYZLFTTQA-OUOWLKGYSA-N
MW481.55 g/mol
LogP2.87
Rot. Bonds7

About (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 171097517) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID171097517
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)CC3=CNNN3)c3ccccc3)cc2F)CC1
InChIInChI=1S/C26H29F2N5O2/c1-26(9-10-26)20-8-7-17(11-21(20)28)24(16-5-3-2-4-6-16)30-25(35)22-12-18(27)15-33(22)23(34)13-19-14-29-32-31-19/h2-8,11,14,18,22,24,29,31-32H,9-10,12-13,15H2,1H3,(H,30,35)/t18-,22+,24+/m1/s1
InChIKeyUOFCINYZLFTTQA-OUOWLKGYSA-N
XLogP2.87
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-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)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide (CID 171097517) is (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide is CC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)CC3=CNNN3)c3ccccc3)cc2F)CC1.
What is the InChIKey of (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is UOFCINYZLFTTQA-OUOWLKGYSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-26(9-10-26)20-8-7-17(11-21(20)28)24(16-5-3-2-4-6-16)30-25(35)22-12-18(27)15-33(22)23(34)13-19-14-29-32-31-19/h2-8,11,14,18,22,24,29,31-32H,9-10,12-13,15H2,1H3,(H,30,35)/t18-,22+,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 2.87, 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)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171097517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).