1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide

C26H31F2N7O2 — CID 165139067

About 1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide

1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165139067) has the molecular formula C26H31F2N7O2 and a molecular weight of 511.58 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139067
• Molecular Formula: C26H31F2N7O2
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.25
• IUPAC Name: 1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1ccc(C(NC(=O)C2CC(F)CN2C(=O)Cn2cc(N(C)C)nn2)c2ccccc2)nc1F
• InChI: InChI=1S/C26H31F2N7O2/c1-16(2)19-10-11-20(29-25(19)28)24(17-8-6-5-7-9-17)30-26(37)21-12-18(27)13-35(21)23(36)15-34-14-22(31-32-34)33(3)4/h5-11,14,16,18,21,24H,12-13,15H2,1-4H3,(H,30,37)
• InChIKey: KEEBYMBLLYQATM-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
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 1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (CID 165139067) is 1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is CC(C)c1ccc(C(NC(=O)C2CC(F)CN2C(=O)Cn2cc(N(C)C)nn2)c2ccccc2)nc1F.

What is the InChIKey of 1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?

The InChIKey is KEEBYMBLLYQATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O2/c1-16(2)19-10-11-20(29-25(19)28)24(17-8-6-5-7-9-17)30-26(37)21-12-18(27)13-35(21)23(36)15-34-14-22(31-32-34)33(3)4/h5-11,14,16,18,21,24H,12-13,15H2,1-4H3,(H,30,37).

What are the key properties of 1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?

1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).