N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide

C26H22ClF4N5O4 — CID 169016012

About N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide

N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide (PubChem CID 169016012) has the molecular formula C26H22ClF4N5O4 and a molecular weight of 579.94 g/mol. Its IUPAC name is N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
• PubChem CID: 169016012
• Molecular Formula: C26H22ClF4N5O4
• Molecular Weight: 579.94 g/mol
• Exact Mass: 579.13
• IUPAC Name: N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
• SMILES: COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3nc(Cl)ccc3N(C)C)n2C)c(F)c1
• InChI: InChI=1S/C26H22ClF4N5O4/c1-34(2)18-9-10-19(27)32-23(18)36-25(38)21(33-24(37)13-5-7-14(8-6-13)40-26(30)31)22(35(36)3)20-16(28)11-15(39-4)12-17(20)29/h5-12,26H,1-4H3,(H,33,37)
• InChIKey: WKTHFBNQHAGKNS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 90.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.94
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide?

The IUPAC name of N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide (CID 169016012) is N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide.

What is the SMILES notation for N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide?

The canonical SMILES for N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide is COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3nc(Cl)ccc3N(C)C)n2C)c(F)c1.

What is the InChIKey of N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide?

The InChIKey is WKTHFBNQHAGKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF4N5O4/c1-34(2)18-9-10-19(27)32-23(18)36-25(38)21(33-24(37)13-5-7-14(8-6-13)40-26(30)31)22(35(36)3)20-16(28)11-15(39-4)12-17(20)29/h5-12,26H,1-4H3,(H,33,37).

What are the key properties of N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide?

N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide has a molecular weight of 579.94 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-chloro-3-(dimethylamino)-2-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 169016012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).