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

C21H20FN3 — CID 156786306

IUPACN-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESFc1ccccc1C#Cc1cnc2[nH]ccc2c1NC1CCCCC1
InChIInChI=1S/C21H20FN3/c22-19-9-5-4-6-15(19)10-11-16-14-24-21-18(12-13-23-21)20(16)25-17-7-2-1-3-8-17/h4-6,9,12-14,17H,1-3,7-8H2,(H2,23,24,25)
InChIKeyNMVHRFJHFMTLHL-UHFFFAOYSA-N
MW333.41 g/mol
LogP4.85
Rot. Bonds2

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

N-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 156786306) has the molecular formula C21H20FN3 and a molecular weight of 333.41 g/mol. Its IUPAC name is N-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID156786306
Molecular FormulaC21H20FN3
Molecular Weight333.41 g/mol
Exact Mass333.16
IUPAC NameN-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESFc1ccccc1C#Cc1cnc2[nH]ccc2c1NC1CCCCC1
InChIInChI=1S/C21H20FN3/c22-19-9-5-4-6-15(19)10-11-16-14-24-21-18(12-13-23-21)20(16)25-17-7-2-1-3-8-17/h4-6,9,12-14,17H,1-3,7-8H2,(H2,23,24,25)
InChIKeyNMVHRFJHFMTLHL-UHFFFAOYSA-N
XLogP4.85
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.85
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

2-[2-[4-(cyclohexylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]pyridine-3-carbonitrile
CID 156786298
N-cyclohexyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 167194459
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
N-(2,6-difluorophenyl)cycloheptanamine
CID 28974538
N-cyclohexyl-5-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156781531
benzyl 4-[(4-methoxycarbonylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67278387
ethyl 4-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624616
4-[2-(2-cyclopentylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 25267714
4-[2-(2-cyclohexylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 25268056
4-chloro-5-[2-(2,4-difluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
CID 156786366

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 156786306) is N-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is Fc1ccccc1C#Cc1cnc2[nH]ccc2c1NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is NMVHRFJHFMTLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3/c22-19-9-5-4-6-15(19)10-11-16-14-24-21-18(12-13-23-21)20(16)25-17-7-2-1-3-8-17/h4-6,9,12-14,17H,1-3,7-8H2,(H2,23,24,25).
What are the key properties of N-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
N-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 333.41 g/mol, XLogP of 4.85, 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-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 156786306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).