3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile

C27H24FN5O — CID 140837190

IUPAC3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile
SMILESCc1cc(F)cc(-c2nnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C27H24FN5O/c1-16-11-19(13-20(28)12-16)25-26(33-9-7-21(30)8-10-33)23-14-17(5-6-24(23)31-32-25)22-4-2-3-18(15-29)27(22)34/h2-6,11-14,21,34H,7-10,30H2,1H3
InChIKeyLTDFTLJNJPMLKV-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.92
Rot. Bonds3

About 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile

3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile (PubChem CID 140837190) has the molecular formula C27H24FN5O and a molecular weight of 453.52 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile
PubChem CID140837190
Molecular FormulaC27H24FN5O
Molecular Weight453.52 g/mol
Exact Mass453.20
IUPAC Name3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile
SMILESCc1cc(F)cc(-c2nnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C27H24FN5O/c1-16-11-19(13-20(28)12-16)25-26(33-9-7-21(30)8-10-33)23-14-17(5-6-24(23)31-32-25)22-4-2-3-18(15-29)27(22)34/h2-6,11-14,21,34H,7-10,30H2,1H3
InChIKeyLTDFTLJNJPMLKV-UHFFFAOYSA-N
XLogP4.92
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
3-[3-(3-fluoro-5-methylphenyl)-4-piperazin-1-ylquinolin-6-yl]-2-hydroxybenzonitrile
CID 176911248
2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 171344151
[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl] 3-methoxypropanoate
CID 134179828
2-acetyl-3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]benzonitrile
CID 134180099
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
3-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]-2-hydroxybenzonitrile
CID 140836985
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,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]-2-hydroxyphenyl]-(azetidin-1-yl)methanone
CID 134255290
4-[4-(4-aminopiperidin-1-yl)-3-(3-chloro-5-methylphenyl)cinnolin-6-yl]-6-fluoro-1,3-dihydrobenzimidazol-2-one
CID 140837085
3-[4-(4-aminopiperidin-1-yl)-7-chloro-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-5-fluorobenzamide
CID 134168288

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile (CID 140837190) is 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile is Cc1cc(F)cc(-c2nnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile?
The InChIKey is LTDFTLJNJPMLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O/c1-16-11-19(13-20(28)12-16)25-26(33-9-7-21(30)8-10-33)23-14-17(5-6-24(23)31-32-25)22-4-2-3-18(15-29)27(22)34/h2-6,11-14,21,34H,7-10,30H2,1H3.
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile?
3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile has a molecular weight of 453.52 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)cinnolin-6-yl]-2-hydroxybenzonitrile is sourced from PubChem (CID 140837190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).