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

C28H32F3N3O3S — CID 135288733

IUPAC1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)cc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C28H32F3N3O3S/c1-2-38(36,37)25-11-5-19(6-12-25)16-33-27(35)21-14-20-15-24(34(23-9-10-23)26(20)32-17-21)13-18-3-7-22(8-4-18)28(29,30)31/h5-6,11-12,14-15,17-18,22-23H,2-4,7-10,13,16H2,1H3,(H,33,35)
InChIKeyGJXNJRQFIIIZPD-UHFFFAOYSA-N
MW547.64 g/mol
LogP6.01
Rot. Bonds8

About 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide

1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 135288733) has the molecular formula C28H32F3N3O3S and a molecular weight of 547.64 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID135288733
Molecular FormulaC28H32F3N3O3S
Molecular Weight547.64 g/mol
Exact Mass547.21
IUPAC Name1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)cc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C28H32F3N3O3S/c1-2-38(36,37)25-11-5-19(6-12-25)16-33-27(35)21-14-20-15-24(34(23-9-10-23)26(20)32-17-21)13-18-3-7-22(8-4-18)28(29,30)31/h5-6,11-12,14-15,17-18,22-23H,2-4,7-10,13,16H2,1H3,(H,33,35)
InChIKeyGJXNJRQFIIIZPD-UHFFFAOYSA-N
XLogP6.01
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide (CID 135288733) is 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)cc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is GJXNJRQFIIIZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O3S/c1-2-38(36,37)25-11-5-19(6-12-25)16-33-27(35)21-14-20-15-24(34(23-9-10-23)26(20)32-17-21)13-18-3-7-22(8-4-18)28(29,30)31/h5-6,11-12,14-15,17-18,22-23H,2-4,7-10,13,16H2,1H3,(H,33,35).
What are the key properties of 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide?
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 135288733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).