(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C27H30F2N8O2 — CID 167188715

About (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167188715) has the molecular formula C27H30F2N8O2 and a molecular weight of 536.59 g/mol. Its IUPAC name is (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167188715
• Molecular Formula: C27H30F2N8O2
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.25
• IUPAC Name: (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1ccc([C@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CC2=CNNN2)c2cccc(-c3ccn[nH]3)c2)nc1F
• InChI: InChI=1S/C27H30F2N8O2/c1-15(2)20-6-7-22(32-26(20)29)25(17-5-3-4-16(10-17)21-8-9-30-35-21)33-27(39)23-11-18(28)14-37(23)24(38)12-19-13-31-36-34-19/h3-10,13,15,18,23,25,31,34,36H,11-12,14H2,1-2H3,(H,30,35)(H,33,39)/t18-,23+,25-/m1/s1
• InChIKey: FCVFLJRKSNHTDU-FMNCTDSISA-N
• XLogP: 2.72
• TPSA: 127.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167188715) is (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CC2=CNNN2)c2cccc(-c3ccn[nH]3)c2)nc1F.

What is the InChIKey of (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is FCVFLJRKSNHTDU-FMNCTDSISA-N. The full InChI is InChI=1S/C27H30F2N8O2/c1-15(2)20-6-7-22(32-26(20)29)25(17-5-3-4-16(10-17)21-8-9-30-35-21)33-27(39)23-11-18(28)14-37(23)24(38)12-19-13-31-36-34-19/h3-10,13,15,18,23,25,31,34,36H,11-12,14H2,1-2H3,(H,30,35)(H,33,39)/t18-,23+,25-/m1/s1.

What are the key properties of (2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 536.59 g/mol, XLogP of 2.72, 8 rotatable bonds, 5 hydrogen bond donors, and 7 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-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).