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

C28H26F4N4O6 — CID 162436882

IUPAC4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxypropan-2-yl)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
SMILESCOc1cc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)nc(C(C)(C)O)c1
InChIInChI=1S/C28H26F4N4O6/c1-28(2,39)20-12-17(41-5)13-21(33-20)36-26(38)23(34-25(37)14-6-8-15(9-7-14)42-27(31)32)24(35(36)3)22-18(29)10-16(40-4)11-19(22)30/h6-13,27,39H,1-5H3,(H,34,37)
InChIKeyCUTDBEGIQMQOGB-UHFFFAOYSA-N
MW590.53 g/mol
LogP4.61
Rot. Bonds9

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

4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxypropan-2-yl)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide (PubChem CID 162436882) has the molecular formula C28H26F4N4O6 and a molecular weight of 590.53 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxypropan-2-yl)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxypropan-2-yl)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
PubChem CID162436882
Molecular FormulaC28H26F4N4O6
Molecular Weight590.53 g/mol
Exact Mass590.18
IUPAC Name4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxypropan-2-yl)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
SMILESCOc1cc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)nc(C(C)(C)O)c1
InChIInChI=1S/C28H26F4N4O6/c1-28(2,39)20-12-17(41-5)13-21(33-20)36-26(38)23(34-25(37)14-6-8-15(9-7-14)42-27(31)32)24(35(36)3)22-18(29)10-16(40-4)11-19(22)30/h6-13,27,39H,1-5H3,(H,34,37)
InChIKeyCUTDBEGIQMQOGB-UHFFFAOYSA-N
XLogP4.61
TPSA116.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.53
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxypropan-2-yl)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxypropan-2-yl)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide (CID 162436882) is 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxypropan-2-yl)-4-methoxy-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-(2-hydroxypropan-2-yl)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxypropan-2-yl)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide is COc1cc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)nc(C(C)(C)O)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxypropan-2-yl)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide?
The InChIKey is CUTDBEGIQMQOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O6/c1-28(2,39)20-12-17(41-5)13-21(33-20)36-26(38)23(34-25(37)14-6-8-15(9-7-14)42-27(31)32)24(35(36)3)22-18(29)10-16(40-4)11-19(22)30/h6-13,27,39H,1-5H3,(H,34,37).
What are the key properties of 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxypropan-2-yl)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide?
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxypropan-2-yl)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide has a molecular weight of 590.53 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxypropan-2-yl)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide is sourced from PubChem (CID 162436882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).