N-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine

C27H24FN5O — CID 122193711

IUPACN-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(NCCF)c4ccccc4n3)cc2)n1
InChIInChI=1S/C27H24FN5O/c1-33-17-24(19-10-13-29-14-11-19)27(32-33)20-6-8-22(9-7-20)34-18-21-16-26(30-15-12-28)23-4-2-3-5-25(23)31-21/h2-11,13-14,16-17H,12,15,18H2,1H3,(H,30,31)
InChIKeyZKOWDUGTHJYVDX-UHFFFAOYSA-N
MW453.52 g/mol
LogP5.66
Rot. Bonds8

About N-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine

N-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine (PubChem CID 122193711) has the molecular formula C27H24FN5O and a molecular weight of 453.52 g/mol. Its IUPAC name is N-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine.

Molecular Properties

Compound NameN-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine
PubChem CID122193711
Molecular FormulaC27H24FN5O
Molecular Weight453.52 g/mol
Exact Mass453.20
IUPAC NameN-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(NCCF)c4ccccc4n3)cc2)n1
InChIInChI=1S/C27H24FN5O/c1-33-17-24(19-10-13-29-14-11-19)27(32-33)20-6-8-22(9-7-20)34-18-21-16-26(30-15-12-28)23-4-2-3-5-25(23)31-21/h2-11,13-14,16-17H,12,15,18H2,1H3,(H,30,31)
InChIKeyZKOWDUGTHJYVDX-UHFFFAOYSA-N
XLogP5.66
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine with MolForge

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Related Compounds

2-((4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy)methyl)quinoline
CID 11581936
A-443654
CID 10172943
2-{4-[4-Pyridin-4-YL-1-(2,2,2-trifluoro-ethyl)-1H-pyrazol-3-YL]-phenoxymethyl}-quinoline
CID 11648276
A-674563
CID 11314340
2-((4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy)methyl)quinoline
CID 11610553
2-[4-(1-Ethyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline
CID 11682906
2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline
CID 44141871
Mardepodect hydrochloride
CID 122412737
3-[(2S)-2-amino-3-[(5-{1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 16040274
3-[(2S)-2-amino-3-[(5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 23647380
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-1H-indazole
CID 10126464
3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(pyridin-4-yl)quinoline
CID 10150682

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine?
The IUPAC name of N-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine (CID 122193711) is N-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine.
What is the SMILES notation for N-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine?
The canonical SMILES for N-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(NCCF)c4ccccc4n3)cc2)n1.
What is the InChIKey of N-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine?
The InChIKey is ZKOWDUGTHJYVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O/c1-33-17-24(19-10-13-29-14-11-19)27(32-33)20-6-8-22(9-7-20)34-18-21-16-26(30-15-12-28)23-4-2-3-5-25(23)31-21/h2-11,13-14,16-17H,12,15,18H2,1H3,(H,30,31).
What are the key properties of N-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine?
N-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine has a molecular weight of 453.52 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-amine is sourced from PubChem (CID 122193711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).