2-[4-[3-[3-(difluoromethoxy)-4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-5-methoxyphenyl]-4-(difluoromethyl)-2-methylindazol-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide

C29H27F7N6O5 — CID 172606118

IUPAC2-[4-[3-[3-(difluoromethoxy)-4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-5-methoxyphenyl]-4-(difluoromethyl)-2-methylindazol-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCOc1cc(-c2c3c(C(F)F)cc(-c4cnn(CC(=O)N(C)C)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C29H27F7N6O5/c1-39(2)21(43)11-42-10-16(9-37-42)14-5-17(25(30)31)22-18(6-14)38-40(3)24(22)15-7-19(46-4)23(20(8-15)47-27(32)33)26(44)41-12-28(45,13-41)29(34,35)36/h5-10,25,27,45H,11-13H2,1-4H3
InChIKeyRMCLCNAZVRJEOB-UHFFFAOYSA-N
MW672.56 g/mol
LogP4.49
Rot. Bonds9

About 2-[4-[3-[3-(difluoromethoxy)-4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-5-methoxyphenyl]-4-(difluoromethyl)-2-methylindazol-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide

2-[4-[3-[3-(difluoromethoxy)-4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-5-methoxyphenyl]-4-(difluoromethyl)-2-methylindazol-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 172606118) has the molecular formula C29H27F7N6O5 and a molecular weight of 672.56 g/mol. Its IUPAC name is 2-[4-[3-[3-(difluoromethoxy)-4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-5-methoxyphenyl]-4-(difluoromethyl)-2-methylindazol-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[3-[3-(difluoromethoxy)-4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-5-methoxyphenyl]-4-(difluoromethyl)-2-methylindazol-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID172606118
Molecular FormulaC29H27F7N6O5
Molecular Weight672.56 g/mol
Exact Mass672.19
IUPAC Name2-[4-[3-[3-(difluoromethoxy)-4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-5-methoxyphenyl]-4-(difluoromethyl)-2-methylindazol-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCOc1cc(-c2c3c(C(F)F)cc(-c4cnn(CC(=O)N(C)C)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C29H27F7N6O5/c1-39(2)21(43)11-42-10-16(9-37-42)14-5-17(25(30)31)22-18(6-14)38-40(3)24(22)15-7-19(46-4)23(20(8-15)47-27(32)33)26(44)41-12-28(45,13-41)29(34,35)36/h5-10,25,27,45H,11-13H2,1-4H3
InChIKeyRMCLCNAZVRJEOB-UHFFFAOYSA-N
XLogP4.49
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(difluoromethoxy)-4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-5-methoxyphenyl]-4-(difluoromethyl)-2-methylindazol-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[3-[3-(difluoromethoxy)-4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-5-methoxyphenyl]-4-(difluoromethyl)-2-methylindazol-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide (CID 172606118) is 2-[4-[3-[3-(difluoromethoxy)-4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-5-methoxyphenyl]-4-(difluoromethyl)-2-methylindazol-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[3-[3-(difluoromethoxy)-4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-5-methoxyphenyl]-4-(difluoromethyl)-2-methylindazol-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[3-[3-(difluoromethoxy)-4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-5-methoxyphenyl]-4-(difluoromethyl)-2-methylindazol-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide is COc1cc(-c2c3c(C(F)F)cc(-c4cnn(CC(=O)N(C)C)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N1CC(O)(C(F)(F)F)C1.
What is the InChIKey of 2-[4-[3-[3-(difluoromethoxy)-4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-5-methoxyphenyl]-4-(difluoromethyl)-2-methylindazol-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is RMCLCNAZVRJEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F7N6O5/c1-39(2)21(43)11-42-10-16(9-37-42)14-5-17(25(30)31)22-18(6-14)38-40(3)24(22)15-7-19(46-4)23(20(8-15)47-27(32)33)26(44)41-12-28(45,13-41)29(34,35)36/h5-10,25,27,45H,11-13H2,1-4H3.
What are the key properties of 2-[4-[3-[3-(difluoromethoxy)-4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-5-methoxyphenyl]-4-(difluoromethyl)-2-methylindazol-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
2-[4-[3-[3-(difluoromethoxy)-4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-5-methoxyphenyl]-4-(difluoromethyl)-2-methylindazol-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 672.56 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(difluoromethoxy)-4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-5-methoxyphenyl]-4-(difluoromethyl)-2-methylindazol-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 172606118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).