[2-(difluoromethoxy)-4-[4-[(5-fluoro-3-pyridinyl)methoxy]-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone

C31H26F6N6O5 — CID 172605950

IUPAC[2-(difluoromethoxy)-4-[4-[(5-fluoro-3-pyridinyl)methoxy]-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
SMILESCOc1cc(-c2c3c(OCc4cncc(F)c4)cc(-c4cnn(C)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C31H26F6N6O5/c1-41-12-19(10-39-41)17-5-21-25(23(6-17)47-13-16-4-20(32)11-38-9-16)27(42(2)40-21)18-7-22(46-3)26(24(8-18)48-29(33)34)28(44)43-14-30(45,15-43)31(35,36)37/h4-12,29,45H,13-15H2,1-3H3
InChIKeyJRTMLGSSWZDALA-UHFFFAOYSA-N
MW676.57 g/mol
LogP5.11
Rot. Bonds9

About [2-(difluoromethoxy)-4-[4-[(5-fluoro-3-pyridinyl)methoxy]-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone

[2-(difluoromethoxy)-4-[4-[(5-fluoro-3-pyridinyl)methoxy]-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone (PubChem CID 172605950) has the molecular formula C31H26F6N6O5 and a molecular weight of 676.57 g/mol. Its IUPAC name is [2-(difluoromethoxy)-4-[4-[(5-fluoro-3-pyridinyl)methoxy]-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethoxy)-4-[4-[(5-fluoro-3-pyridinyl)methoxy]-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
PubChem CID172605950
Molecular FormulaC31H26F6N6O5
Molecular Weight676.57 g/mol
Exact Mass676.19
IUPAC Name[2-(difluoromethoxy)-4-[4-[(5-fluoro-3-pyridinyl)methoxy]-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
SMILESCOc1cc(-c2c3c(OCc4cncc(F)c4)cc(-c4cnn(C)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C31H26F6N6O5/c1-41-12-19(10-39-41)17-5-21-25(23(6-17)47-13-16-4-20(32)11-38-9-16)27(42(2)40-21)18-7-22(46-3)26(24(8-18)48-29(33)34)28(44)43-14-30(45,15-43)31(35,36)37/h4-12,29,45H,13-15H2,1-3H3
InChIKeyJRTMLGSSWZDALA-UHFFFAOYSA-N
XLogP5.11
TPSA116.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)-4-[4-[(5-fluoro-3-pyridinyl)methoxy]-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
The IUPAC name of [2-(difluoromethoxy)-4-[4-[(5-fluoro-3-pyridinyl)methoxy]-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone (CID 172605950) is [2-(difluoromethoxy)-4-[4-[(5-fluoro-3-pyridinyl)methoxy]-2-methyl-6-(1-methylpyrazol-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-[(5-fluoro-3-pyridinyl)methoxy]-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
The canonical SMILES for [2-(difluoromethoxy)-4-[4-[(5-fluoro-3-pyridinyl)methoxy]-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone is COc1cc(-c2c3c(OCc4cncc(F)c4)cc(-c4cnn(C)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N1CC(O)(C(F)(F)F)C1.
What is the InChIKey of [2-(difluoromethoxy)-4-[4-[(5-fluoro-3-pyridinyl)methoxy]-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
The InChIKey is JRTMLGSSWZDALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6N6O5/c1-41-12-19(10-39-41)17-5-21-25(23(6-17)47-13-16-4-20(32)11-38-9-16)27(42(2)40-21)18-7-22(46-3)26(24(8-18)48-29(33)34)28(44)43-14-30(45,15-43)31(35,36)37/h4-12,29,45H,13-15H2,1-3H3.
What are the key properties of [2-(difluoromethoxy)-4-[4-[(5-fluoro-3-pyridinyl)methoxy]-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone?
[2-(difluoromethoxy)-4-[4-[(5-fluoro-3-pyridinyl)methoxy]-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone has a molecular weight of 676.57 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)-4-[4-[(5-fluoro-3-pyridinyl)methoxy]-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxyphenyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 172605950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).