[4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone

C27H24F7N5O5 — CID 172605940

IUPAC[4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
SMILESCOc1cc(-c2c3c(OCC(F)F)cc(-c4cnn(C)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C27H24F7N5O5/c1-37-9-15(8-35-37)13-4-16-21(18(5-13)43-10-20(28)29)23(38(2)36-16)14-6-17(42-3)22(19(7-14)44-25(30)31)24(40)39-11-26(41,12-39)27(32,33)34/h4-9,20,25,41H,10-12H2,1-3H3
InChIKeyDTLMSLBCOSGDFF-UHFFFAOYSA-N
MW631.51 g/mol
LogP4.64
Rot. Bonds9

About [4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone

[4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone (PubChem CID 172605940) has the molecular formula C27H24F7N5O5 and a molecular weight of 631.51 g/mol. Its IUPAC name is [4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
PubChem CID172605940
Molecular FormulaC27H24F7N5O5
Molecular Weight631.51 g/mol
Exact Mass631.17
IUPAC Name[4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
SMILESCOc1cc(-c2c3c(OCC(F)F)cc(-c4cnn(C)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C27H24F7N5O5/c1-37-9-15(8-35-37)13-4-16-21(18(5-13)43-10-20(28)29)23(38(2)36-16)14-6-17(42-3)22(19(7-14)44-25(30)31)24(40)39-11-26(41,12-39)27(32,33)34/h4-9,20,25,41H,10-12H2,1-3H3
InChIKeyDTLMSLBCOSGDFF-UHFFFAOYSA-N
XLogP4.64
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone with MolForge

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Related Compounds

US20260062387, Comparative Example 7
CID 166520793
US20260062387, Example 66
CID 172605926
US20260062387, Example 111
CID 172605928
US20260062387, Example 113
CID 172605929
US20260062387, Example 73
CID 172605932
US20260062387, Example 117
CID 172605933
US20260062387, Example 119
CID 172605934
US20260062387, Example 12
CID 172605935
US20260062387, Example 58
CID 172605937
US20260062387, Example 63
CID 172605939
US20260062387, Example 114
CID 172605944
US20260062387, Example 4
CID 172605947

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
The IUPAC name of [4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone (CID 172605940) is [4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
The canonical SMILES for [4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone is COc1cc(-c2c3c(OCC(F)F)cc(-c4cnn(C)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N1CC(O)(C(F)(F)F)C1.
What is the InChIKey of [4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
The InChIKey is DTLMSLBCOSGDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F7N5O5/c1-37-9-15(8-35-37)13-4-16-21(18(5-13)43-10-20(28)29)23(38(2)36-16)14-6-17(42-3)22(19(7-14)44-25(30)31)24(40)39-11-26(41,12-39)27(32,33)34/h4-9,20,25,41H,10-12H2,1-3H3.
What are the key properties of [4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
[4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone has a molecular weight of 631.51 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,2-difluoroethoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 172605940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).