1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide

C29H28F2N6O2 — CID 165139392

About 1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide

1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165139392) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is 1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139392
• Molecular Formula: C29H28F2N6O2
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: 1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide
• SMILES: CC1(c2ccc(C(NC(=O)C3CC(F)CN3C(=O)Cn3nnc4ccccc43)c3ccccc3)nc2F)CC1
• InChI: InChI=1S/C29H28F2N6O2/c1-29(13-14-29)20-11-12-22(32-27(20)31)26(18-7-3-2-4-8-18)33-28(39)24-15-19(30)16-36(24)25(38)17-37-23-10-6-5-9-21(23)34-35-37/h2-12,19,24,26H,13-17H2,1H3,(H,33,39)
• InChIKey: UFZZELSWIBVWBZ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide (CID 165139392) is 1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide is CC1(c2ccc(C(NC(=O)C3CC(F)CN3C(=O)Cn3nnc4ccccc43)c3ccccc3)nc2F)CC1.

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

The InChIKey is UFZZELSWIBVWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c1-29(13-14-29)20-11-12-22(32-27(20)31)26(18-7-3-2-4-8-18)33-28(39)24-15-19(30)16-36(24)25(38)17-37-23-10-6-5-9-21(23)34-35-37/h2-12,19,24,26H,13-17H2,1H3,(H,33,39).

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

1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).