N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-3-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

C27H27F4N5O2 — CID 165139676

About N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-3-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-3-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165139676) has the molecular formula C27H27F4N5O2 and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-3-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-3-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 165139676
• Molecular Formula: C27H27F4N5O2
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.21
• IUPAC Name: N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-3-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: Cn1cc(C(F)F)c(CC(=O)N2CC(F)CC2C(=O)NC(c2ccccc2)c2ccc(C3CC3)c(F)n2)n1
• InChI: InChI=1S/C27H27F4N5O2/c1-35-14-19(25(29)30)21(34-35)12-23(37)36-13-17(28)11-22(36)27(38)33-24(16-5-3-2-4-6-16)20-10-9-18(15-7-8-15)26(31)32-20/h2-6,9-10,14-15,17,22,24-25H,7-8,11-13H2,1H3,(H,33,38)
• InChIKey: GHSRRSYOFHBOSN-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	4.16
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-[4-(difluoromethyl)-1-methylpyrazol-3-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-3-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 165139676) is N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-3-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-3-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-3-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is Cn1cc(C(F)F)c(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-(difluoromethyl)-1-methylpyrazol-3-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is GHSRRSYOFHBOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O2/c1-35-14-19(25(29)30)21(34-35)12-23(37)36-13-17(28)11-22(36)27(38)33-24(16-5-3-2-4-6-16)20-10-9-18(15-7-8-15)26(31)32-20/h2-6,9-10,14-15,17,22,24-25H,7-8,11-13H2,1H3,(H,33,38).

What are the key properties of N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-3-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-3-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 529.54 g/mol, XLogP of 4.16, 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-[4-(difluoromethyl)-1-methylpyrazol-3-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165139676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).