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

C27H21F3N4O2 — CID 175324274

IUPAC3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
SMILESN#Cc1cc(F)cc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)C(O)C4)c3c2)c1O
InChIInChI=1S/C27H21F3N4O2/c28-17-5-15(6-18(29)9-17)22-12-33-24-2-1-14(20-10-19(30)7-16(11-31)27(20)36)8-21(24)26(22)34-4-3-23(32)25(35)13-34/h1-2,5-10,12,23,25,35-36H,3-4,13,32H2
InChIKeyPFOVWEACIOSCHZ-UHFFFAOYSA-N
MW490.49 g/mol
LogP4.46
Rot. Bonds3

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

3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile (PubChem CID 175324274) has the molecular formula C27H21F3N4O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
PubChem CID175324274
Molecular FormulaC27H21F3N4O2
Molecular Weight490.49 g/mol
Exact Mass490.16
IUPAC Name3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
SMILESN#Cc1cc(F)cc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)C(O)C4)c3c2)c1O
InChIInChI=1S/C27H21F3N4O2/c28-17-5-15(6-18(29)9-17)22-12-33-24-2-1-14(20-10-19(30)7-16(11-31)27(20)36)8-21(24)26(22)34-4-3-23(32)25(35)13-34/h1-2,5-10,12,23,25,35-36H,3-4,13,32H2
InChIKeyPFOVWEACIOSCHZ-UHFFFAOYSA-N
XLogP4.46
TPSA106.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140837070
3-[4-[(3R,4R)-4-amino-3-(2-hydroxyethoxy)piperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile
CID 140837172
3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid
CID 145443367
(3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide
CID 134180102
2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 171344151
3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-chloro-4-fluoro-2-hydroxybenzonitrile
CID 134168306
3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile
CID 140844138
(3S,4R)-4-amino-1-[6-[3-fluoro-2-[(E)-hydroxyiminomethyl]phenyl]-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]piperidin-3-ol
CID 134168318
5-fluoro-3-[3-(3-fluoro-5-methylphenyl)-4-[3-[(oxan-4-ylamino)methyl]azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
CID 140836981
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile?
The IUPAC name of 3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile (CID 175324274) is 3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile?
The canonical SMILES for 3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile is N#Cc1cc(F)cc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)C(O)C4)c3c2)c1O.
What is the InChIKey of 3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile?
The InChIKey is PFOVWEACIOSCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O2/c28-17-5-15(6-18(29)9-17)22-12-33-24-2-1-14(20-10-19(30)7-16(11-31)27(20)36)8-21(24)26(22)34-4-3-23(32)25(35)13-34/h1-2,5-10,12,23,25,35-36H,3-4,13,32H2.
What are the key properties of 3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile?
3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile has a molecular weight of 490.49 g/mol, XLogP of 4.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-3-hydroxypiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile is sourced from PubChem (CID 175324274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).