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

C26H30F3N5O3 — CID 165138487

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

(2S,4R)-1-[2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165138487) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is (2S,4R)-1-[2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165138487
• Molecular Formula: C26H30F3N5O3
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.23
• IUPAC Name: (2S,4R)-1-[2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNC(=O)N2CC(F)(F)C2)c2ccccc2)nc1
• InChI: InChI=1S/C26H30F3N5O3/c1-16(2)18-8-9-20(30-11-18)23(17-6-4-3-5-7-17)32-24(36)21-10-19(27)13-34(21)22(35)12-31-25(37)33-14-26(28,29)15-33/h3-9,11,16,19,21,23H,10,12-15H2,1-2H3,(H,31,37)(H,32,36)/t19-,21+,23+/m1/s1
• InChIKey: LORLBFSTXDZTNF-NWSQWKLXSA-N
• XLogP: 3.01
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 165138487) is (2S,4R)-1-[2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNC(=O)N2CC(F)(F)C2)c2ccccc2)nc1.

What is the InChIKey of (2S,4R)-1-[2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is LORLBFSTXDZTNF-NWSQWKLXSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-16(2)18-8-9-20(30-11-18)23(17-6-4-3-5-7-17)32-24(36)21-10-19(27)13-34(21)22(35)12-31-25(37)33-14-26(28,29)15-33/h3-9,11,16,19,21,23H,10,12-15H2,1-2H3,(H,31,37)(H,32,36)/t19-,21+,23+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 517.55 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).