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

C26H25F4N5O2 — CID 165138587

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

N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165138587) has the molecular formula C26H25F4N5O2 and a molecular weight of 515.51 g/mol. Its IUPAC name is N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 165138587
• Molecular Formula: C26H25F4N5O2
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.19
• IUPAC Name: N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: O=C(NC(c1ccccc1)c1ccc(C2CC2)c(F)n1)C1CC(F)CN1C(=O)Cn1nccc1C(F)F
• InChI: InChI=1S/C26H25F4N5O2/c27-17-12-21(34(13-17)22(36)14-35-20(24(28)29)10-11-31-35)26(37)33-23(16-4-2-1-3-5-16)19-9-8-18(15-6-7-15)25(30)32-19/h1-5,8-11,15,17,21,23-24H,6-7,12-14H2,(H,33,37)
• InChIKey: DMBNVTPVMJQEGF-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 165138587) is N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is O=C(NC(c1ccccc1)c1ccc(C2CC2)c(F)n1)C1CC(F)CN1C(=O)Cn1nccc1C(F)F.

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

The InChIKey is DMBNVTPVMJQEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5O2/c27-17-12-21(34(13-17)22(36)14-35-20(24(28)29)10-11-31-35)26(37)33-23(16-4-2-1-3-5-16)19-9-8-18(15-6-7-15)25(30)32-19/h1-5,8-11,15,17,21,23-24H,6-7,12-14H2,(H,33,37).

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

N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 515.51 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165138587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).