[1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate

C27H25FN6O4 — CID 175487723

IUPAC[1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(OC(N)=O)CC3)c3c2cnn3C)cc1O
InChIInChI=1S/C27H25FN6O4/c1-33-25-19(14-31-33)23(15-5-6-22(37-2)21(35)12-15)24(16-3-4-17(13-29)20(28)11-16)32-26(25)34-9-7-18(8-10-34)38-27(30)36/h3-6,11-12,14,18,35H,7-10H2,1-2H3,(H2,30,36)
InChIKeyZUYPYFKSHVCAEW-UHFFFAOYSA-N
MW516.53 g/mol
LogP4.09
Rot. Bonds5

About [1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate

[1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate (PubChem CID 175487723) has the molecular formula C27H25FN6O4 and a molecular weight of 516.53 g/mol. Its IUPAC name is [1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate
PubChem CID175487723
Molecular FormulaC27H25FN6O4
Molecular Weight516.53 g/mol
Exact Mass516.19
IUPAC Name[1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(OC(N)=O)CC3)c3c2cnn3C)cc1O
InChIInChI=1S/C27H25FN6O4/c1-33-25-19(14-31-33)23(15-5-6-22(37-2)21(35)12-15)24(16-3-4-17(13-29)20(28)11-16)32-26(25)34-9-7-18(8-10-34)38-27(30)36/h3-6,11-12,14,18,35H,7-10H2,1-2H3,(H2,30,36)
InChIKeyZUYPYFKSHVCAEW-UHFFFAOYSA-N
XLogP4.09
TPSA139.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)pyridine-4-carbonitrile
CID 171744070
2-(4-aminopiperidin-1-yl)-5-(4-cyano-3-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride
CID 165141523
2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 171743976
2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile
CID 171743667
[4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate
CID 175478886
6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 169103076
[1-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 135369462
[1-[6-bromo-4-(3-fluoro-4-methoxyphenyl)-5-methoxy-2-pyridinyl]piperidin-4-yl] carbamate
CID 175487668
[1-[6-chloro-4-cyano-5-(1-methylindazol-5-yl)-2-pyridinyl]piperidin-4-yl] carbamate
CID 175516348
[4-[3-(4-cyano-3-fluorophenyl)-4-(3-fluoro-4-methoxyphenyl)-5-(oxolan-3-yloxy)pyrazol-1-yl]cyclohexyl] carbamate
CID 175479181
4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483109
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
CID 118490179

Frequently Asked Questions

What is the IUPAC name of [1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate?
The IUPAC name of [1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate (CID 175487723) is [1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate.
What is the SMILES notation for [1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate?
The canonical SMILES for [1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(OC(N)=O)CC3)c3c2cnn3C)cc1O.
What is the InChIKey of [1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate?
The InChIKey is ZUYPYFKSHVCAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O4/c1-33-25-19(14-31-33)23(15-5-6-22(37-2)21(35)12-15)24(16-3-4-17(13-29)20(28)11-16)32-26(25)34-9-7-18(8-10-34)38-27(30)36/h3-6,11-12,14,18,35H,7-10H2,1-2H3,(H2,30,36).
What are the key properties of [1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate?
[1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate has a molecular weight of 516.53 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(4-cyano-3-fluorophenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridin-7-yl]piperidin-4-yl] carbamate is sourced from PubChem (CID 175487723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).