2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine

C29H23ClFN5 — CID 157353487

IUPAC2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
SMILESCNCCn1cc(-c2cnc3ccc(C4=C(c5cc(Cl)ccc5F)Cc5cccnc54)cc3c2)cn1
InChIInChI=1S/C29H23ClFN5/c1-32-9-10-36-17-22(16-35-36)21-12-20-11-18(4-7-27(20)34-15-21)28-25(13-19-3-2-8-33-29(19)28)24-14-23(30)5-6-26(24)31/h2-8,11-12,14-17,32H,9-10,13H2,1H3
InChIKeyFDRWHAQWPDHTNZ-UHFFFAOYSA-N
MW495.99 g/mol
LogP6.02
Rot. Bonds6

About 2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine

2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine (PubChem CID 157353487) has the molecular formula C29H23ClFN5 and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
PubChem CID157353487
Molecular FormulaC29H23ClFN5
Molecular Weight495.99 g/mol
Exact Mass495.16
IUPAC Name2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
SMILESCNCCn1cc(-c2cnc3ccc(C4=C(c5cc(Cl)ccc5F)Cc5cccnc54)cc3c2)cn1
InChIInChI=1S/C29H23ClFN5/c1-32-9-10-36-17-22(16-35-36)21-12-20-11-18(4-7-27(20)34-15-21)28-25(13-19-3-2-8-33-29(19)28)24-14-23(30)5-6-26(24)31/h2-8,11-12,14-17,32H,9-10,13H2,1H3
InChIKeyFDRWHAQWPDHTNZ-UHFFFAOYSA-N
XLogP6.02
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[6-[4-(5-chloro-2,4-difluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]-N-methylethanamine
CID 146662042
N-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)ethanamine
CID 121213927
N-methyl-2-(4-pyridin-4-ylpyrazol-1-yl)ethanamine
CID 121213954
6-[2-(5-chloro-2-methylphenyl)-3-pyridinyl]quinazoline
CID 174843090
N-methyl-2-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]ethanamine
CID 147895995
2-chloro-7-[1-methyl-3-(2-methyl-3-pyridinyl)pyrazol-4-yl]-1,5-naphthyridine
CID 90289025
3-(1-ethylpyrazol-4-yl)-6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline
CID 167367234
2-[4-(6-acetyloxyquinolin-3-yl)pyrazol-1-yl]ethyl-methylazanium
CID 149193978
6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-2,3-dimethylpyridine
CID 123542608
tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate
CID 90094866
7-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline
CID 137374115
1-[3-[1-[2-(methylamino)ethyl]pyrazol-4-yl]phenyl]imidazolidin-2-one
CID 167879469

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?
The IUPAC name of 2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine (CID 157353487) is 2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine is CNCCn1cc(-c2cnc3ccc(C4=C(c5cc(Cl)ccc5F)Cc5cccnc54)cc3c2)cn1.
What is the InChIKey of 2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?
The InChIKey is FDRWHAQWPDHTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN5/c1-32-9-10-36-17-22(16-35-36)21-12-20-11-18(4-7-27(20)34-15-21)28-25(13-19-3-2-8-33-29(19)28)24-14-23(30)5-6-26(24)31/h2-8,11-12,14-17,32H,9-10,13H2,1H3.
What are the key properties of 2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?
2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine has a molecular weight of 495.99 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine is sourced from PubChem (CID 157353487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).