(3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide

C29H25F2N5O2 — CID 134180102

IUPAC(3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(C#N)c4O)cc23)CCC1N
InChIInChI=1S/C29H25F2N5O2/c1-34-29(38)24-15-36(8-7-25(24)33)27-22-11-16(21-4-2-3-17(13-32)28(21)37)5-6-26(22)35-14-23(27)18-9-19(30)12-20(31)10-18/h2-6,9-12,14,24-25,37H,7-8,15,33H2,1H3,(H,34,38)/t24-,25?/m1/s1
InChIKeyCRKQQBZNEFOMCY-IKOFQBKESA-N
MW513.55 g/mol
LogP4.32
Rot. Bonds4

About (3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide

(3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 134180102) has the molecular formula C29H25F2N5O2 and a molecular weight of 513.55 g/mol. Its IUPAC name is (3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide
PubChem CID134180102
Molecular FormulaC29H25F2N5O2
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Name(3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(C#N)c4O)cc23)CCC1N
InChIInChI=1S/C29H25F2N5O2/c1-34-29(38)24-15-36(8-7-25(24)33)27-22-11-16(21-4-2-3-17(13-32)28(21)37)5-6-26(22)35-14-23(27)18-9-19(30)12-20(31)10-18/h2-6,9-12,14,24-25,37H,7-8,15,33H2,1H3,(H,34,38)/t24-,25?/m1/s1
InChIKeyCRKQQBZNEFOMCY-IKOFQBKESA-N
XLogP4.32
TPSA115.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(4R)-4-amino-3-methylpiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-hydroxybenzonitrile;formic acid
CID 145443367
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
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
2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 171344151
3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile
CID 140844138
3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile
CID 176911248
3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
CID 140836985
methyl N-[2-cyano-6-[3-(3,5-difluorophenyl)-4-(4-methylpiperidin-1-yl)quinolin-6-yl]phenyl]carbamate
CID 134180097
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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide (CID 134180102) is (3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide is CNC(=O)[C@@H]1CN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(C#N)c4O)cc23)CCC1N.
What is the InChIKey of (3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is CRKQQBZNEFOMCY-IKOFQBKESA-N. The full InChI is InChI=1S/C29H25F2N5O2/c1-34-29(38)24-15-36(8-7-25(24)33)27-22-11-16(21-4-2-3-17(13-32)28(21)37)5-6-26(22)35-14-23(27)18-9-19(30)12-20(31)10-18/h2-6,9-12,14,24-25,37H,7-8,15,33H2,1H3,(H,34,38)/t24-,25?/m1/s1.
What are the key properties of (3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide?
(3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-1-[6-(3-cyano-2-hydroxyphenyl)-3-(3,5-difluorophenyl)quinolin-4-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 134180102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).