3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile

C27H20ClF3N4O — CID 134168306

IUPAC3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile
SMILESN#Cc1cc(Cl)c(F)c(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIInChI=1S/C27H20ClF3N4O/c28-22-10-16(12-32)27(36)24(25(22)31)14-1-2-23-20(9-14)26(35-5-3-19(33)4-6-35)21(13-34-23)15-7-17(29)11-18(30)8-15/h1-2,7-11,13,19,36H,3-6,33H2
InChIKeyMCEDWFWPINMPTJ-UHFFFAOYSA-N
MW508.93 g/mol
LogP6.14
Rot. Bonds3

About 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile

3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile (PubChem CID 134168306) has the molecular formula C27H20ClF3N4O and a molecular weight of 508.93 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile
PubChem CID134168306
Molecular FormulaC27H20ClF3N4O
Molecular Weight508.93 g/mol
Exact Mass508.13
IUPAC Name3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile
SMILESN#Cc1cc(Cl)c(F)c(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIInChI=1S/C27H20ClF3N4O/c28-22-10-16(12-32)27(36)24(25(22)31)14-1-2-23-20(9-14)26(35-5-3-19(33)4-6-35)21(13-34-23)15-7-17(29)11-18(30)8-15/h1-2,7-11,13,19,36H,3-6,33H2
InChIKeyMCEDWFWPINMPTJ-UHFFFAOYSA-N
XLogP6.14
TPSA86.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.93
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140837070
2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 171344151
3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 175324274
2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 134180099
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate
CID 140837203
3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile
CID 140837011
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
CID 134168308
3-[4-[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140836931
3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid
CID 145443367
(NE)-N-[[4-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine
CID 146676584
5-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-(azetidin-1-yl)pyridine-3-carboxamide
CID 140837210
3-[4-[(3R,4R)-4-amino-3-(2-hydroxyethoxy)piperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile
CID 140837172

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile (CID 134168306) is 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile is N#Cc1cc(Cl)c(F)c(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile?
The InChIKey is MCEDWFWPINMPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O/c28-22-10-16(12-32)27(36)24(25(22)31)14-1-2-23-20(9-14)26(35-5-3-19(33)4-6-35)21(13-34-23)15-7-17(29)11-18(30)8-15/h1-2,7-11,13,19,36H,3-6,33H2.
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile?
3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile has a molecular weight of 508.93 g/mol, XLogP of 6.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile is sourced from PubChem (CID 134168306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).