4-(3-fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

C28H25FN4O — CID 122193705

IUPAC4-(3-fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(CCCF)c4ccccc4n3)cc2)n1
InChIInChI=1S/C28H25FN4O/c1-33-18-26(20-12-15-30-16-13-20)28(32-33)21-8-10-24(11-9-21)34-19-23-17-22(5-4-14-29)25-6-2-3-7-27(25)31-23/h2-3,6-13,15-18H,4-5,14,19H2,1H3
InChIKeyOADIRORPIWSRQU-UHFFFAOYSA-N
MW452.53 g/mol
LogP6.18
Rot. Bonds8

About 4-(3-fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

4-(3-fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (PubChem CID 122193705) has the molecular formula C28H25FN4O and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-(3-fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name4-(3-fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
PubChem CID122193705
Molecular FormulaC28H25FN4O
Molecular Weight452.53 g/mol
Exact Mass452.20
IUPAC Name4-(3-fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(CCCF)c4ccccc4n3)cc2)n1
InChIInChI=1S/C28H25FN4O/c1-33-18-26(20-12-15-30-16-13-20)28(32-33)21-8-10-24(11-9-21)34-19-23-17-22(5-4-14-29)25-6-2-3-7-27(25)31-23/h2-3,6-13,15-18H,4-5,14,19H2,1H3
InChIKeyOADIRORPIWSRQU-UHFFFAOYSA-N
XLogP6.18
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The IUPAC name of 4-(3-fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (CID 122193705) is 4-(3-fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 4-(3-fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 4-(3-fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(CCCF)c4ccccc4n3)cc2)n1.
What is the InChIKey of 4-(3-fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The InChIKey is OADIRORPIWSRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O/c1-33-18-26(20-12-15-30-16-13-20)28(32-33)21-8-10-24(11-9-21)34-19-23-17-22(5-4-14-29)25-6-2-3-7-27(25)31-23/h2-3,6-13,15-18H,4-5,14,19H2,1H3.
What are the key properties of 4-(3-fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
4-(3-fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline has a molecular weight of 452.53 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropropyl)-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 122193705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).