N-(4-methylcyclohexyl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C29H34N6O3S — CID 68550126

IUPACN-(4-methylcyclohexyl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCC1CCC(NC(=O)c2ccc(Nc3nc4cccc(-c5cccc(S(=O)(=O)NC(C)C)c5)n4n3)cc2)CC1
InChIInChI=1S/C29H34N6O3S/c1-19(2)34-39(37,38)25-7-4-6-22(18-25)26-8-5-9-27-32-29(33-35(26)27)31-24-16-12-21(13-17-24)28(36)30-23-14-10-20(3)11-15-23/h4-9,12-13,16-20,23,34H,10-11,14-15H2,1-3H3,(H,30,36)(H,31,33)
InChIKeyFRFPCBGRWDXGFQ-UHFFFAOYSA-N
MW546.70 g/mol
LogP5.14
Rot. Bonds8

About N-(4-methylcyclohexyl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N-(4-methylcyclohexyl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 68550126) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID68550126
Molecular FormulaC29H34N6O3S
Molecular Weight546.70 g/mol
Exact Mass546.24
IUPAC NameN-(4-methylcyclohexyl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCC1CCC(NC(=O)c2ccc(Nc3nc4cccc(-c5cccc(S(=O)(=O)NC(C)C)c5)n4n3)cc2)CC1
InChIInChI=1S/C29H34N6O3S/c1-19(2)34-39(37,38)25-7-4-6-22(18-25)26-8-5-9-27-32-29(33-35(26)27)31-24-16-12-21(13-17-24)28(36)30-23-14-10-20(3)11-15-23/h4-9,12-13,16-20,23,34H,10-11,14-15H2,1-3H3,(H,30,36)(H,31,33)
InChIKeyFRFPCBGRWDXGFQ-UHFFFAOYSA-N
XLogP5.14
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of N-(4-methylcyclohexyl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 68550126) is N-(4-methylcyclohexyl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for N-(4-methylcyclohexyl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for N-(4-methylcyclohexyl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is CC1CCC(NC(=O)c2ccc(Nc3nc4cccc(-c5cccc(S(=O)(=O)NC(C)C)c5)n4n3)cc2)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is FRFPCBGRWDXGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3S/c1-19(2)34-39(37,38)25-7-4-6-22(18-25)26-8-5-9-27-32-29(33-35(26)27)31-24-16-12-21(13-17-24)28(36)30-23-14-10-20(3)11-15-23/h4-9,12-13,16-20,23,34H,10-11,14-15H2,1-3H3,(H,30,36)(H,31,33).
What are the key properties of N-(4-methylcyclohexyl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-(4-methylcyclohexyl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 546.70 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 68550126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).