N-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

C23H22F4N4O — CID 135171127

IUPACN-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESO=C(c1cc2ncccc2[nH]1)N(CC(F)(F)F)C1CCC=C(NCc2cccc(F)c2)C1
InChIInChI=1S/C23H22F4N4O/c24-16-5-1-4-15(10-16)13-29-17-6-2-7-18(11-17)31(14-23(25,26)27)22(32)21-12-20-19(30-21)8-3-9-28-20/h1,3-6,8-10,12,18,29-30H,2,7,11,13-14H2
InChIKeyKQLGQUNUCVAOFQ-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.93
Rot. Bonds6

About N-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

N-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 135171127) has the molecular formula C23H22F4N4O and a molecular weight of 446.45 g/mol. Its IUPAC name is N-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
PubChem CID135171127
Molecular FormulaC23H22F4N4O
Molecular Weight446.45 g/mol
Exact Mass446.17
IUPAC NameN-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESO=C(c1cc2ncccc2[nH]1)N(CC(F)(F)F)C1CCC=C(NCc2cccc(F)c2)C1
InChIInChI=1S/C23H22F4N4O/c24-16-5-1-4-15(10-16)13-29-17-6-2-7-18(11-17)31(14-23(25,26)27)22(32)21-12-20-19(30-21)8-3-9-28-20/h1,3-6,8-10,12,18,29-30H,2,7,11,13-14H2
InChIKeyKQLGQUNUCVAOFQ-UHFFFAOYSA-N
XLogP4.93
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-N-[(1S)-3-(pyrimidin-2-ylmethylamino)cyclohex-3-en-1-yl]-1H-indole-2-carboxamide
CID 155076942
N-[(1S)-3-[2-(4-methoxyphenyl)propan-2-ylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 162608345
N-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 135170788
N-ethyl-N-[(1S)-3-[(2-methoxy-4-pyridinyl)methylamino]cyclohex-2-en-1-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 155076809
N-ethyl-N-[(1S)-3-[(4-methylsulfonylphenyl)methylamino]cyclohex-3-en-1-yl]-1H-indole-2-carboxamide
CID 142389886
N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 142459396
N-ethyl-N-[(1S)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 135171023
N-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 142389796
N-ethyl-N-[(1S,3R)-3-[(2-methoxy-4-pyridinyl)methylamino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 142389774
N-[(1S)-3-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]cyclohex-2-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 155076770
2-bromo-N-cyclopropyl-N-[(3-fluorophenyl)methyl]pyridine-4-carboxamide
CID 103754314
N-cyclopropyl-6-ethoxy-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide
CID 55829589

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (CID 135171127) is N-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is O=C(c1cc2ncccc2[nH]1)N(CC(F)(F)F)C1CCC=C(NCc2cccc(F)c2)C1.
What is the InChIKey of N-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The InChIKey is KQLGQUNUCVAOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O/c24-16-5-1-4-15(10-16)13-29-17-6-2-7-18(11-17)31(14-23(25,26)27)22(32)21-12-20-19(30-21)8-3-9-28-20/h1,3-6,8-10,12,18,29-30H,2,7,11,13-14H2.
What are the key properties of N-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
N-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-fluorophenyl)methylamino]cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 135171127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).