4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile

C25H22ClFN4O2 — CID 175375882

IUPAC4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CCC(c2cc3c(Nc4cccc(Cl)c4F)c(C#N)cnc3cc2OC)CC1
InChIInChI=1S/C25H22ClFN4O2/c1-3-23(32)31-9-7-15(8-10-31)17-11-18-21(12-22(17)33-2)29-14-16(13-28)25(18)30-20-6-4-5-19(26)24(20)27/h3-6,11-12,14-15H,1,7-10H2,2H3,(H,29,30)
InChIKeyUDIHZVPVIBDIAW-UHFFFAOYSA-N
MW464.93 g/mol
LogP5.54
Rot. Bonds5

About 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile

4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile (PubChem CID 175375882) has the molecular formula C25H22ClFN4O2 and a molecular weight of 464.93 g/mol. Its IUPAC name is 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile
PubChem CID175375882
Molecular FormulaC25H22ClFN4O2
Molecular Weight464.93 g/mol
Exact Mass464.14
IUPAC Name4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CCC(c2cc3c(Nc4cccc(Cl)c4F)c(C#N)cnc3cc2OC)CC1
InChIInChI=1S/C25H22ClFN4O2/c1-3-23(32)31-9-7-15(8-10-31)17-11-18-21(12-22(17)33-2)29-14-16(13-28)25(18)30-20-6-4-5-19(26)24(20)27/h3-6,11-12,14-15H,1,7-10H2,2H3,(H,29,30)
InChIKeyUDIHZVPVIBDIAW-UHFFFAOYSA-N
XLogP5.54
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167487871
4-(2,3-dichloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328902
4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
CID 139443770
7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile
CID 169230721
4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile
CID 175585276
1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 156540249
4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile
CID 43669106
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 24883288
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
CID 166539808
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
1-[4-[4-[(3-chloro-2-fluorophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167487568

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile (CID 175375882) is 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile is C=CC(=O)N1CCC(c2cc3c(Nc4cccc(Cl)c4F)c(C#N)cnc3cc2OC)CC1.
What is the InChIKey of 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile?
The InChIKey is UDIHZVPVIBDIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O2/c1-3-23(32)31-9-7-15(8-10-31)17-11-18-21(12-22(17)33-2)29-14-16(13-28)25(18)30-20-6-4-5-19(26)24(20)27/h3-6,11-12,14-15H,1,7-10H2,2H3,(H,29,30).
What are the key properties of 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile?
4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile has a molecular weight of 464.93 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 175375882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).