2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide

C25H28ClFN4O2 — CID 175938166

IUPAC2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
SMILESCOc1cc(C(CCN2CCCCC2)C(N)=O)cc2c(Nc3ccc(F)c(Cl)c3)nccc12
InChIInChI=1S/C25H28ClFN4O2/c1-33-23-14-16(18(24(28)32)8-12-31-10-3-2-4-11-31)13-20-19(23)7-9-29-25(20)30-17-5-6-22(27)21(26)15-17/h5-7,9,13-15,18H,2-4,8,10-12H2,1H3,(H2,28,32)(H,29,30)
InChIKeySSNWZVJAJSALBX-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.22
Rot. Bonds8

About 2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide

2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide (PubChem CID 175938166) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
PubChem CID175938166
Molecular FormulaC25H28ClFN4O2
Molecular Weight470.98 g/mol
Exact Mass470.19
IUPAC Name2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
SMILESCOc1cc(C(CCN2CCCCC2)C(N)=O)cc2c(Nc3ccc(F)c(Cl)c3)nccc12
InChIInChI=1S/C25H28ClFN4O2/c1-33-23-14-16(18(24(28)32)8-12-31-10-3-2-4-11-31)13-20-19(23)7-9-29-25(20)30-17-5-6-22(27)21(26)15-17/h5-7,9,13-15,18H,2-4,8,10-12H2,1H3,(H2,28,32)(H,29,30)
InChIKeySSNWZVJAJSALBX-UHFFFAOYSA-N
XLogP5.22
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chloro-4-fluoroanilino)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinoline-3-carboxamide
CID 44571099
N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148169
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one
CID 161273586
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148285
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148268
N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide
CID 169148202
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-pyrrolidin-1-ylbut-2-enamide
CID 71244665
N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148226
N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
CID 73024755

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
The IUPAC name of 2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide (CID 175938166) is 2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide.
What is the SMILES notation for 2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
The canonical SMILES for 2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide is COc1cc(C(CCN2CCCCC2)C(N)=O)cc2c(Nc3ccc(F)c(Cl)c3)nccc12.
What is the InChIKey of 2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
The InChIKey is SSNWZVJAJSALBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c1-33-23-14-16(18(24(28)32)8-12-31-10-3-2-4-11-31)13-20-19(23)7-9-29-25(20)30-17-5-6-22(27)21(26)15-17/h5-7,9,13-15,18H,2-4,8,10-12H2,1H3,(H2,28,32)(H,29,30).
What are the key properties of 2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide?
2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide has a molecular weight of 470.98 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-fluoroanilino)-5-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 175938166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).