N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

C28H33F2N7O2 — CID 165140802

About N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165140802) has the molecular formula C28H33F2N7O2 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 165140802
• Molecular Formula: C28H33F2N7O2
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.27
• IUPAC Name: N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CCN(CC)c1cnn(CC(=O)N2CC(F)CC2C(=O)NC(c2ccccc2)c2ccc(C3CC3)c(F)n2)n1
• InChI: InChI=1S/C28H33F2N7O2/c1-3-35(4-2)24-15-31-37(34-24)17-25(38)36-16-20(29)14-23(36)28(39)33-26(19-8-6-5-7-9-19)22-13-12-21(18-10-11-18)27(30)32-22/h5-9,12-13,15,18,20,23,26H,3-4,10-11,14,16-17H2,1-2H3,(H,33,39)
• InChIKey: MAMGVGMAHRLJME-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.38
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 N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 165140802) is N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is CCN(CC)c1cnn(CC(=O)N2CC(F)CC2C(=O)NC(c2ccccc2)c2ccc(C3CC3)c(F)n2)n1.

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

The InChIKey is MAMGVGMAHRLJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O2/c1-3-35(4-2)24-15-31-37(34-24)17-25(38)36-16-20(29)14-23(36)28(39)33-26(19-8-6-5-7-9-19)22-13-12-21(18-10-11-18)27(30)32-22/h5-9,12-13,15,18,20,23,26H,3-4,10-11,14,16-17H2,1-2H3,(H,33,39).

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

N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165140802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).