5-[1-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-chloro-N-cyclopropylpyridine-3-carboxamide

C22H13BrClF9N4O2 — CID 178170864

About 5-[1-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-chloro-N-cyclopropylpyridine-3-carboxamide

5-[1-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-chloro-N-cyclopropylpyridine-3-carboxamide (PubChem CID 178170864) has the molecular formula C22H13BrClF9N4O2 and a molecular weight of 651.71 g/mol. Its IUPAC name is 5-[1-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-chloro-N-cyclopropylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-chloro-N-cyclopropylpyridine-3-carboxamide
• PubChem CID: 178170864
• Molecular Formula: C22H13BrClF9N4O2
• Molecular Weight: 651.71 g/mol
• Exact Mass: 649.98
• IUPAC Name: 5-[1-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-chloro-N-cyclopropylpyridine-3-carboxamide
• SMILES: O=C(NC1CC1)c1cc(-c2cnn(-c3c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)F)c2)cnc1Cl
• InChI: InChI=1S/C22H13BrClF9N4O2/c23-14-4-11(20(27,21(28,29)30)22(31,32)33)5-15(39-19(25)26)16(14)37-8-10(7-35-37)9-3-13(17(24)34-6-9)18(38)36-12-1-2-12/h3-8,12,19H,1-2H2,(H,36,38)
• InChIKey: IIDOSQOHRXLCIA-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.71
LogP ≤ 5	7.13
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 5-[1-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-chloro-N-cyclopropylpyridine-3-carboxamide?

The IUPAC name of 5-[1-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-chloro-N-cyclopropylpyridine-3-carboxamide (CID 178170864) is 5-[1-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-chloro-N-cyclopropylpyridine-3-carboxamide.

What is the SMILES notation for 5-[1-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-chloro-N-cyclopropylpyridine-3-carboxamide?

The canonical SMILES for 5-[1-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-chloro-N-cyclopropylpyridine-3-carboxamide is O=C(NC1CC1)c1cc(-c2cnn(-c3c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)F)c2)cnc1Cl.

What is the InChIKey of 5-[1-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-chloro-N-cyclopropylpyridine-3-carboxamide?

The InChIKey is IIDOSQOHRXLCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrClF9N4O2/c23-14-4-11(20(27,21(28,29)30)22(31,32)33)5-15(39-19(25)26)16(14)37-8-10(7-35-37)9-3-13(17(24)34-6-9)18(38)36-12-1-2-12/h3-8,12,19H,1-2H2,(H,36,38).

What are the key properties of 5-[1-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-chloro-N-cyclopropylpyridine-3-carboxamide?

5-[1-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-chloro-N-cyclopropylpyridine-3-carboxamide has a molecular weight of 651.71 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-2-chloro-N-cyclopropylpyridine-3-carboxamide is sourced from PubChem (CID 178170864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).