3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide

C27H31F3N4O3S — CID 126521906

IUPAC3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)nc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C27H31F3N4O3S/c1-2-38(36,37)22-11-5-18(6-12-22)15-32-26(35)19-14-23-25(31-16-19)34(21-9-10-21)24(33-23)13-17-3-7-20(8-4-17)27(28,29)30/h5-6,11-12,14,16-17,20-21H,2-4,7-10,13,15H2,1H3,(H,32,35)
InChIKeyPLYJHHRDFFCUBH-UHFFFAOYSA-N
MW548.63 g/mol
LogP5.40
Rot. Bonds8

About 3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide

3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 126521906) has the molecular formula C27H31F3N4O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID126521906
Molecular FormulaC27H31F3N4O3S
Molecular Weight548.63 g/mol
Exact Mass548.21
IUPAC Name3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)nc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C27H31F3N4O3S/c1-2-38(36,37)22-11-5-18(6-12-22)15-32-26(35)19-14-23-25(31-16-19)34(21-9-10-21)24(33-23)13-17-3-7-20(8-4-17)27(28,29)30/h5-6,11-12,14,16-17,20-21H,2-4,7-10,13,15H2,1H3,(H,32,35)
InChIKeyPLYJHHRDFFCUBH-UHFFFAOYSA-N
XLogP5.40
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide (CID 126521906) is 3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)nc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.
What is the InChIKey of 3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is PLYJHHRDFFCUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O3S/c1-2-38(36,37)22-11-5-18(6-12-22)15-32-26(35)19-14-23-25(31-16-19)34(21-9-10-21)24(33-23)13-17-3-7-20(8-4-17)27(28,29)30/h5-6,11-12,14,16-17,20-21H,2-4,7-10,13,15H2,1H3,(H,32,35).
What are the key properties of 3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide?
3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 126521906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).