N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

C30H27F3N4O6S — CID 58630061

IUPACN-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)NCCO)c1
InChIInChI=1S/C30H27F3N4O6S/c1-43-20-11-12-24(23(17-20)28(39)34-14-16-38)37-26-22(27(35-37)30(31,32)33)13-15-36(29(26)40)19-9-7-18(8-10-19)21-5-3-4-6-25(21)44(2,41)42/h3-12,17,38H,13-16H2,1-2H3,(H,34,39)
InChIKeyUUCCVMOOANSYOK-UHFFFAOYSA-N
MW628.63 g/mol
LogP3.90
Rot. Bonds8

About N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 58630061) has the molecular formula C30H27F3N4O6S and a molecular weight of 628.63 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
PubChem CID58630061
Molecular FormulaC30H27F3N4O6S
Molecular Weight628.63 g/mol
Exact Mass628.16
IUPAC NameN-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)NCCO)c1
InChIInChI=1S/C30H27F3N4O6S/c1-43-20-11-12-24(23(17-20)28(39)34-14-16-38)37-26-22(27(35-37)30(31,32)33)13-15-36(29(26)40)19-9-7-18(8-10-19)21-5-3-4-6-25(21)44(2,41)42/h3-12,17,38H,13-16H2,1-2H3,(H,34,39)
InChIKeyUUCCVMOOANSYOK-UHFFFAOYSA-N
XLogP3.90
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.63
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 58630061) is N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)NCCO)c1.
What is the InChIKey of N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The InChIKey is UUCCVMOOANSYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O6S/c1-43-20-11-12-24(23(17-20)28(39)34-14-16-38)37-26-22(27(35-37)30(31,32)33)13-15-36(29(26)40)19-9-7-18(8-10-19)21-5-3-4-6-25(21)44(2,41)42/h3-12,17,38H,13-16H2,1-2H3,(H,34,39).
What are the key properties of N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide has a molecular weight of 628.63 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-5-methoxy-2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 58630061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).