3-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C27H22F3N5O2 — CID 155563171

IUPAC3-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CCO)c3)n[nH]c2c1
InChIInChI=1S/C27H22F3N5O2/c1-16-5-6-18(26(37)32-21-4-2-3-20(13-21)27(28,29)30)11-23(16)17-7-8-22-24(12-17)33-34-25(22)19-14-31-35(15-19)9-10-36/h2-8,11-15,36H,9-10H2,1H3,(H,32,37)(H,33,34)
InChIKeyFNKHCCNFMOPNQT-UHFFFAOYSA-N
MW505.50 g/mol
LogP5.67
Rot. Bonds6

About 3-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155563171) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 3-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID155563171
Molecular FormulaC27H22F3N5O2
Molecular Weight505.50 g/mol
Exact Mass505.17
IUPAC Name3-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CCO)c3)n[nH]c2c1
InChIInChI=1S/C27H22F3N5O2/c1-16-5-6-18(26(37)32-21-4-2-3-20(13-21)27(28,29)30)11-23(16)17-7-8-22-24(12-17)33-34-25(22)19-14-31-35(15-19)9-10-36/h2-8,11-15,36H,9-10H2,1H3,(H,32,37)(H,33,34)
InChIKeyFNKHCCNFMOPNQT-UHFFFAOYSA-N
XLogP5.67
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 155563171) is 3-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CCO)c3)n[nH]c2c1.
What is the InChIKey of 3-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FNKHCCNFMOPNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c1-16-5-6-18(26(37)32-21-4-2-3-20(13-21)27(28,29)30)11-23(16)17-7-8-22-24(12-17)33-34-25(22)19-14-31-35(15-19)9-10-36/h2-8,11-15,36H,9-10H2,1H3,(H,32,37)(H,33,34).
What are the key properties of 3-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 505.50 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155563171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).