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

C25H20F4N4O5 — CID 162436939

IUPAC4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide
SMILESCOc1cncc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)c1
InChIInChI=1S/C25H20F4N4O5/c1-32-22(20-18(26)9-16(36-2)10-19(20)27)21(24(35)33(32)14-8-17(37-3)12-30-11-14)31-23(34)13-4-6-15(7-5-13)38-25(28)29/h4-12,25H,1-3H3,(H,31,34)
InChIKeyLDWUTGQQQGVDEE-UHFFFAOYSA-N
MW532.45 g/mol
LogP4.39
Rot. Bonds8

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

4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide (PubChem CID 162436939) has the molecular formula C25H20F4N4O5 and a molecular weight of 532.45 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide
PubChem CID162436939
Molecular FormulaC25H20F4N4O5
Molecular Weight532.45 g/mol
Exact Mass532.14
IUPAC Name4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide
SMILESCOc1cncc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)c1
InChIInChI=1S/C25H20F4N4O5/c1-32-22(20-18(26)9-16(36-2)10-19(20)27)21(24(35)33(32)14-8-17(37-3)12-30-11-14)31-23(34)13-4-6-15(7-5-13)38-25(28)29/h4-12,25H,1-3H3,(H,31,34)
InChIKeyLDWUTGQQQGVDEE-UHFFFAOYSA-N
XLogP4.39
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(3-chloro-2-fluorophenyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
CID 162437170
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(6-ethyl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162437073
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethylamino)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162437115
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 162436878
4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-3-oxo-2-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]benzamide
CID 162437101
N-[1-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
CID 162437143
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
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethoxy)-3-(trifluoromethyl)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
CID 169015926
N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
CID 162437188
4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methyl-4-[(3-methyloxetan-3-yl)methoxy]-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
CID 162437020
4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methyl-4-(oxolan-2-ylmethoxy)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
CID 162437030
4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
CID 162436955

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide (CID 162436939) is 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide is COc1cncc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide?
The InChIKey is LDWUTGQQQGVDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O5/c1-32-22(20-18(26)9-16(36-2)10-19(20)27)21(24(35)33(32)14-8-17(37-3)12-30-11-14)31-23(34)13-4-6-15(7-5-13)38-25(28)29/h4-12,25H,1-3H3,(H,31,34).
What are the key properties of 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide?
4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide has a molecular weight of 532.45 g/mol, XLogP of 4.39, 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-(5-methoxy-3-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide is sourced from PubChem (CID 162436939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).