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

C26H35FN7O2+ — CID 165139505

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

(2S,4R)-1-[2-[5-(dimethylamino)-1,2-dihydrotriazol-1-ium-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139505) has the molecular formula C26H35FN7O2+ and a molecular weight of 496.61 g/mol. Its IUPAC name is (2S,4R)-1-[2-[5-(dimethylamino)-1,2-dihydrotriazol-1-ium-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[5-(dimethylamino)-1,2-dihydrotriazol-1-ium-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139505
• Molecular Formula: C26H35FN7O2+
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.28
• IUPAC Name: (2S,4R)-1-[2-[5-(dimethylamino)-1,2-dihydrotriazol-1-ium-3-yl]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)CN2C=C(N(C)C)[NH2+]N2)c2ccccc2)nc1
• InChI: InChI=1S/C26H34FN7O2/c1-17(2)19-10-11-21(28-13-19)25(18-8-6-5-7-9-18)29-26(36)22-12-20(27)14-34(22)24(35)16-33-15-23(30-31-33)32(3)4/h5-11,13,15,17,20,22,25,30-31H,12,14,16H2,1-4H3,(H,29,36)/p+1/t20-,22+,25+/m1/s1
• InChIKey: VDTNOEMZPRMJNV-KJWPAHLWSA-O
• XLogP: 1.01
• TPSA: 97.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-[5-(dimethylamino)-1,2-dihydrotriazol-1-ium-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 165139505) is (2S,4R)-1-[2-[5-(dimethylamino)-1,2-dihydrotriazol-1-ium-3-yl]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-[5-(dimethylamino)-1,2-dihydrotriazol-1-ium-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[5-(dimethylamino)-1,2-dihydrotriazol-1-ium-3-yl]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)CN2C=C(N(C)C)[NH2+]N2)c2ccccc2)nc1.

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

The InChIKey is VDTNOEMZPRMJNV-KJWPAHLWSA-O. The full InChI is InChI=1S/C26H34FN7O2/c1-17(2)19-10-11-21(28-13-19)25(18-8-6-5-7-9-18)29-26(36)22-12-20(27)14-34(22)24(35)16-33-15-23(30-31-33)32(3)4/h5-11,13,15,17,20,22,25,30-31H,12,14,16H2,1-4H3,(H,29,36)/p+1/t20-,22+,25+/m1/s1.

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

(2S,4R)-1-[2-[5-(dimethylamino)-1,2-dihydrotriazol-1-ium-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[5-(dimethylamino)-1,2-dihydrotriazol-1-ium-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).