3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine

C21H18ClFN4 — CID 126531418

IUPAC3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine
SMILESCc1nc2ccccc2c(NC(C)c2cc(-c3cn[nH]c3)ccc2F)c1Cl
InChIInChI=1S/C21H18ClFN4/c1-12(17-9-14(7-8-18(17)23)15-10-24-25-11-15)27-21-16-5-3-4-6-19(16)26-13(2)20(21)22/h3-12H,1-2H3,(H,24,25)(H,26,27)
InChIKeyBBFSFNJNULJFOW-UHFFFAOYSA-N
MW380.85 g/mol
LogP5.90
Rot. Bonds4

About 3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine

3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine (PubChem CID 126531418) has the molecular formula C21H18ClFN4 and a molecular weight of 380.85 g/mol. Its IUPAC name is 3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine.

Molecular Properties

Compound Name3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine
PubChem CID126531418
Molecular FormulaC21H18ClFN4
Molecular Weight380.85 g/mol
Exact Mass380.12
IUPAC Name3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine
SMILESCc1nc2ccccc2c(NC(C)c2cc(-c3cn[nH]c3)ccc2F)c1Cl
InChIInChI=1S/C21H18ClFN4/c1-12(17-9-14(7-8-18(17)23)15-10-24-25-11-15)27-21-16-5-3-4-6-19(16)26-13(2)20(21)22/h3-12H,1-2H3,(H,24,25)(H,26,27)
InChIKeyBBFSFNJNULJFOW-UHFFFAOYSA-N
XLogP5.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.85
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(1R)-1-(2-fluoro-5-phenylphenyl)ethyl]quinolin-4-amine
CID 126532026
2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(2-methylphenyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531528
2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 135286522
3-chloro-N-[1-(2-fluoro-5-pyridin-4-ylphenyl)ethyl]quinolin-4-amine
CID 126531696
2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol
CID 126531233
1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone
CID 126531856
[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid
CID 126532152
2-[5-[3-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol
CID 126531760
3-chloro-N-[1-[2-fluoro-5-(5-methoxy-3-pyridinyl)phenyl]ethyl]quinolin-4-amine
CID 126531374
2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531526
5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one
CID 140893361
3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 174215598

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine?
The IUPAC name of 3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine (CID 126531418) is 3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine.
What is the SMILES notation for 3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine?
The canonical SMILES for 3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine is Cc1nc2ccccc2c(NC(C)c2cc(-c3cn[nH]c3)ccc2F)c1Cl.
What is the InChIKey of 3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine?
The InChIKey is BBFSFNJNULJFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4/c1-12(17-9-14(7-8-18(17)23)15-10-24-25-11-15)27-21-16-5-3-4-6-19(16)26-13(2)20(21)22/h3-12H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine?
3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine has a molecular weight of 380.85 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[2-fluoro-5-(1H-pyrazol-4-yl)phenyl]ethyl]-2-methylquinolin-4-amine is sourced from PubChem (CID 126531418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).