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

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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).