3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid

C29H26F2N4O3 — CID 145443367

IUPAC3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid
SMILESCC1CN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(C#N)c4O)cc23)CC[C@H]1N.O=CO
InChIInChI=1S/C28H24F2N4O.CH2O2/c1-16-15-34(8-7-25(16)32)27-23-11-17(22-4-2-3-18(13-31)28(22)35)5-6-26(23)33-14-24(27)19-9-20(29)12-21(30)10-19;2-1-3/h2-6,9-12,14,16,25,35H,7-8,15,32H2,1H3;1H,(H,2,3)/t16?,25-;/m1./s1
InChIKeyFAONXCCDHNGOIS-IJAQIYQGSA-N
MW516.55 g/mol
LogP5.30
Rot. Bonds3

About 3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid

3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid (PubChem CID 145443367) has the molecular formula C29H26F2N4O3 and a molecular weight of 516.55 g/mol. Its IUPAC name is 3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid.

Molecular Properties

Compound Name3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid
PubChem CID145443367
Molecular FormulaC29H26F2N4O3
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Name3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid
SMILESCC1CN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(C#N)c4O)cc23)CC[C@H]1N.O=CO
InChIInChI=1S/C28H24F2N4O.CH2O2/c1-16-15-34(8-7-25(16)32)27-23-11-17(22-4-2-3-18(13-31)28(22)35)5-6-26(23)33-14-24(27)19-9-20(29)12-21(30)10-19;2-1-3/h2-6,9-12,14,16,25,35H,7-8,15,32H2,1H3;1H,(H,2,3)/t16?,25-;/m1./s1
InChIKeyFAONXCCDHNGOIS-IJAQIYQGSA-N
XLogP5.30
TPSA123.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide
CID 134180102
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-(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
3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile
CID 140844138
3-[4-[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140836931
2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 171344151
3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile
CID 176911248
3-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile
CID 146676561
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
CID 134168308
3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(cyanomethoxy)benzonitrile
CID 140837011
3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-hydroxybenzonitrile
CID 140837070

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid?
The IUPAC name of 3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid (CID 145443367) is 3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid.
What is the SMILES notation for 3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid?
The canonical SMILES for 3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid is CC1CN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(C#N)c4O)cc23)CC[C@H]1N.O=CO.
What is the InChIKey of 3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid?
The InChIKey is FAONXCCDHNGOIS-IJAQIYQGSA-N. The full InChI is InChI=1S/C28H24F2N4O.CH2O2/c1-16-15-34(8-7-25(16)32)27-23-11-17(22-4-2-3-18(13-31)28(22)35)5-6-26(23)33-14-24(27)19-9-20(29)12-21(30)10-19;2-1-3/h2-6,9-12,14,16,25,35H,7-8,15,32H2,1H3;1H,(H,2,3)/t16?,25-;/m1./s1.
What are the key properties of 3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid?
3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid has a molecular weight of 516.55 g/mol, XLogP of 5.30, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid is sourced from PubChem (CID 145443367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).