[2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone

C25H20F7N5O4 — CID 172606121

IUPAC[2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
SMILESCOc1cc(-c2c3c(C(F)F)cc(-c4cn[nH]c4)cc3nn2C)cc(OC(F)F)c1C(=O)N1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C25H20F7N5O4/c1-36-20(18-14(21(26)27)3-11(4-15(18)35-36)13-7-33-34-8-13)12-5-16(40-2)19(17(6-12)41-23(28)29)22(38)37-9-24(39,10-37)25(30,31)32/h3-8,21,23,39H,9-10H2,1-2H3,(H,33,34)
InChIKeyJIRVBKZYYDTIRO-UHFFFAOYSA-N
MW587.45 g/mol
LogP4.93
Rot. Bonds7

About [2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone

[2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone (PubChem CID 172606121) has the molecular formula C25H20F7N5O4 and a molecular weight of 587.45 g/mol. Its IUPAC name is [2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
PubChem CID172606121
Molecular FormulaC25H20F7N5O4
Molecular Weight587.45 g/mol
Exact Mass587.14
IUPAC Name[2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
SMILESCOc1cc(-c2c3c(C(F)F)cc(-c4cn[nH]c4)cc3nn2C)cc(OC(F)F)c1C(=O)N1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C25H20F7N5O4/c1-36-20(18-14(21(26)27)3-11(4-15(18)35-36)13-7-33-34-8-13)12-5-16(40-2)19(17(6-12)41-23(28)29)22(38)37-9-24(39,10-37)25(30,31)32/h3-8,21,23,39H,9-10H2,1-2H3,(H,33,34)
InChIKeyJIRVBKZYYDTIRO-UHFFFAOYSA-N
XLogP4.93
TPSA105.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.45
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
The IUPAC name of [2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone (CID 172606121) is [2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
The canonical SMILES for [2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone is COc1cc(-c2c3c(C(F)F)cc(-c4cn[nH]c4)cc3nn2C)cc(OC(F)F)c1C(=O)N1CC(O)(C(F)(F)F)C1.
What is the InChIKey of [2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
The InChIKey is JIRVBKZYYDTIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7N5O4/c1-36-20(18-14(21(26)27)3-11(4-15(18)35-36)13-7-33-34-8-13)12-5-16(40-2)19(17(6-12)41-23(28)29)22(38)37-9-24(39,10-37)25(30,31)32/h3-8,21,23,39H,9-10H2,1-2H3,(H,33,34).
What are the key properties of [2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
[2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone has a molecular weight of 587.45 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)-4-[4-(difluoromethyl)-2-methyl-6-(1H-pyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 172606121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).