N-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

C22H20F3N3 — CID 167194459

IUPACN-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESFC(F)(F)c1cccc(C#Cc2cnc3[nH]ccc3c2NC2CCCCC2)c1
InChIInChI=1S/C22H20F3N3/c23-22(24,25)17-6-4-5-15(13-17)9-10-16-14-27-21-19(11-12-26-21)20(16)28-18-7-2-1-3-8-18/h4-6,11-14,18H,1-3,7-8H2,(H2,26,27,28)
InChIKeyCGRWQSOGFYDGCN-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.73
Rot. Bonds2

About N-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

N-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 167194459) has the molecular formula C22H20F3N3 and a molecular weight of 383.42 g/mol. Its IUPAC name is N-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID167194459
Molecular FormulaC22H20F3N3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC NameN-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESFC(F)(F)c1cccc(C#Cc2cnc3[nH]ccc3c2NC2CCCCC2)c1
InChIInChI=1S/C22H20F3N3/c23-22(24,25)17-6-4-5-15(13-17)9-10-16-14-27-21-19(11-12-26-21)20(16)28-18-7-2-1-3-8-18/h4-6,11-14,18H,1-3,7-8H2,(H2,26,27,28)
InChIKeyCGRWQSOGFYDGCN-UHFFFAOYSA-N
XLogP5.73
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156786306
N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156781531
N-cyclohexyl-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156781533
N-cyclohexyl-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 71258218
(3R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253964
1-cyclopentyl-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111754927
1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
CID 102444082
4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 141194031
ethyl 4-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624616
4-chloro-5-[2-(4-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
CID 156786408
2-[4-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl]acetonitrile
CID 165155702
5-bromo-N-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 155253895

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 167194459) is N-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is FC(F)(F)c1cccc(C#Cc2cnc3[nH]ccc3c2NC2CCCCC2)c1.
What is the InChIKey of N-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is CGRWQSOGFYDGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3/c23-22(24,25)17-6-4-5-15(13-17)9-10-16-14-27-21-19(11-12-26-21)20(16)28-18-7-2-1-3-8-18/h4-6,11-14,18H,1-3,7-8H2,(H2,26,27,28).
What are the key properties of N-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
N-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 383.42 g/mol, XLogP of 5.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 167194459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).