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

C26H23F4N5O4 — CID 162436855

IUPAC4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(dimethylamino)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
SMILESCOc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3cccc(N(C)C)n3)n2C)c(F)c1
InChIInChI=1S/C26H23F4N5O4/c1-33(2)19-6-5-7-20(31-19)35-25(37)22(32-24(36)14-8-10-15(11-9-14)39-26(29)30)23(34(35)3)21-17(27)12-16(38-4)13-18(21)28/h5-13,26H,1-4H3,(H,32,36)
InChIKeyFRBCSBFRIWKYFI-UHFFFAOYSA-N
MW545.49 g/mol
LogP4.44
Rot. Bonds8

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

4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(dimethylamino)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide (PubChem CID 162436855) has the molecular formula C26H23F4N5O4 and a molecular weight of 545.49 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(dimethylamino)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(dimethylamino)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
PubChem CID162436855
Molecular FormulaC26H23F4N5O4
Molecular Weight545.49 g/mol
Exact Mass545.17
IUPAC Name4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(dimethylamino)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
SMILESCOc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3cccc(N(C)C)n3)n2C)c(F)c1
InChIInChI=1S/C26H23F4N5O4/c1-33(2)19-6-5-7-20(31-19)35-25(37)22(32-24(36)14-8-10-15(11-9-14)39-26(29)30)23(34(35)3)21-17(27)12-16(38-4)13-18(21)28/h5-13,26H,1-4H3,(H,32,36)
InChIKeyFRBCSBFRIWKYFI-UHFFFAOYSA-N
XLogP4.44
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(dimethylamino)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(dimethylamino)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide (CID 162436855) is 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(dimethylamino)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(dimethylamino)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(dimethylamino)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide is COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3cccc(N(C)C)n3)n2C)c(F)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(dimethylamino)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide?
The InChIKey is FRBCSBFRIWKYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O4/c1-33(2)19-6-5-7-20(31-19)35-25(37)22(32-24(36)14-8-10-15(11-9-14)39-26(29)30)23(34(35)3)21-17(27)12-16(38-4)13-18(21)28/h5-13,26H,1-4H3,(H,32,36).
What are the key properties of 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(dimethylamino)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide?
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(dimethylamino)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide has a molecular weight of 545.49 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(dimethylamino)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide is sourced from PubChem (CID 162436855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).