3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide

C29H28FN7O3 — CID 89471898

IUPAC3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide
SMILESCOc1cc(OCC#N)cc(C(=O)NCC2CCN(c3nc(-c4cccc(-c5ccn[nH]5)c4)ncc3F)CC2)c1
InChIInChI=1S/C29H28FN7O3/c1-39-23-14-22(15-24(16-23)40-12-8-31)29(38)33-17-19-6-10-37(11-7-19)28-25(30)18-32-27(35-28)21-4-2-3-20(13-21)26-5-9-34-36-26/h2-5,9,13-16,18-19H,6-7,10-12,17H2,1H3,(H,33,38)(H,34,36)
InChIKeyHVIRRKBHKDSKRM-UHFFFAOYSA-N
MW541.59 g/mol
LogP4.23
Rot. Bonds9

About 3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide

3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide (PubChem CID 89471898) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is 3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide.

Molecular Properties

Compound Name3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide
PubChem CID89471898
Molecular FormulaC29H28FN7O3
Molecular Weight541.59 g/mol
Exact Mass541.22
IUPAC Name3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide
SMILESCOc1cc(OCC#N)cc(C(=O)NCC2CCN(c3nc(-c4cccc(-c5ccn[nH]5)c4)ncc3F)CC2)c1
InChIInChI=1S/C29H28FN7O3/c1-39-23-14-22(15-24(16-23)40-12-8-31)29(38)33-17-19-6-10-37(11-7-19)28-25(30)18-32-27(35-28)21-4-2-3-20(13-21)26-5-9-34-36-26/h2-5,9,13-16,18-19H,6-7,10-12,17H2,1H3,(H,33,38)(H,34,36)
InChIKeyHVIRRKBHKDSKRM-UHFFFAOYSA-N
XLogP4.23
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(cyclopropylmethoxy)-N-[[1-[5-fluoro-2-[3-(triazol-1-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide
CID 89471625
N-[[1-[5-cyano-2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]methyl]-3,5-dimethoxybenzamide
CID 89471894
3-(cyclopropylmethoxy)-N-[[1-[4-[3-(1H-imidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]methyl]-5-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 71539128
3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 23396232
N-(cyclopropylmethyl)-2-fluoro-5-(1H-pyrazol-5-yl)benzamide
CID 155956840
N-[[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 108924591
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(dimethylamino)benzamide
CID 72716920
3,5-dimethoxy-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]benzamide
CID 5193643
3-bromo-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]benzamide
CID 121108956
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121108885
N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]-3,5-dimethoxybenzamide
CID 146079084
[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927052

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide?
The IUPAC name of 3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide (CID 89471898) is 3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide.
What is the SMILES notation for 3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide?
The canonical SMILES for 3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide is COc1cc(OCC#N)cc(C(=O)NCC2CCN(c3nc(-c4cccc(-c5ccn[nH]5)c4)ncc3F)CC2)c1.
What is the InChIKey of 3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide?
The InChIKey is HVIRRKBHKDSKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-39-23-14-22(15-24(16-23)40-12-8-31)29(38)33-17-19-6-10-37(11-7-19)28-25(30)18-32-27(35-28)21-4-2-3-20(13-21)26-5-9-34-36-26/h2-5,9,13-16,18-19H,6-7,10-12,17H2,1H3,(H,33,38)(H,34,36).
What are the key properties of 3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide?
3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide has a molecular weight of 541.59 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethoxy)-N-[[1-[5-fluoro-2-[3-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methyl]-5-methoxybenzamide is sourced from PubChem (CID 89471898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).