N-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

C24H27F3N4O — CID 142389796

IUPACN-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCCN(C(=O)c1cc2ncccc2[nH]1)[C@H]1CCCC(NC(c2ccccc2)C(F)(F)F)C1
InChIInChI=1S/C24H27F3N4O/c1-2-31(23(32)21-15-20-19(30-21)12-7-13-28-20)18-11-6-10-17(14-18)29-22(24(25,26)27)16-8-4-3-5-9-16/h3-5,7-9,12-13,15,17-18,22,29-30H,2,6,10-11,14H2,1H3/t17?,18-,22?/m0/s1
InChIKeyQHXFCSAAIOOWEY-DKTYTTGXSA-N
MW444.50 g/mol
LogP5.23
Rot. Bonds6

About N-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

N-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 142389796) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is N-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
PubChem CID142389796
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC NameN-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCCN(C(=O)c1cc2ncccc2[nH]1)[C@H]1CCCC(NC(c2ccccc2)C(F)(F)F)C1
InChIInChI=1S/C24H27F3N4O/c1-2-31(23(32)21-15-20-19(30-21)12-7-13-28-20)18-11-6-10-17(14-18)29-22(24(25,26)27)16-8-4-3-5-9-16/h3-5,7-9,12-13,15,17-18,22,29-30H,2,6,10-11,14H2,1H3/t17?,18-,22?/m0/s1
InChIKeyQHXFCSAAIOOWEY-DKTYTTGXSA-N
XLogP5.23
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (CID 142389796) is N-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is CCN(C(=O)c1cc2ncccc2[nH]1)[C@H]1CCCC(NC(c2ccccc2)C(F)(F)F)C1.
What is the InChIKey of N-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
The InChIKey is QHXFCSAAIOOWEY-DKTYTTGXSA-N. The full InChI is InChI=1S/C24H27F3N4O/c1-2-31(23(32)21-15-20-19(30-21)12-7-13-28-20)18-11-6-10-17(14-18)29-22(24(25,26)27)16-8-4-3-5-9-16/h3-5,7-9,12-13,15,17-18,22,29-30H,2,6,10-11,14H2,1H3/t17?,18-,22?/m0/s1.
What are the key properties of N-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?
N-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1S)-3-[(2,2,2-trifluoro-1-phenylethyl)amino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 142389796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).