N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide

C24H26FN7O — CID 166563743

IUPACN-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
SMILESCc1cnc(Nc2cnn(C3CCC(F)CC3)c2)nc1-c1ccc(C(=O)N[C@@H](C)C#N)cc1
InChIInChI=1S/C24H26FN7O/c1-15-12-27-24(30-20-13-28-32(14-20)21-9-7-19(25)8-10-21)31-22(15)17-3-5-18(6-4-17)23(33)29-16(2)11-26/h3-6,12-14,16,19,21H,7-10H2,1-2H3,(H,29,33)(H,27,30,31)/t16-,19?,21?/m0/s1
InChIKeyXSACUHLVWYJEOD-YQHFOJDRSA-N
MW447.52 g/mol
LogP4.49
Rot. Bonds6

About N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide

N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide (PubChem CID 166563743) has the molecular formula C24H26FN7O and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
PubChem CID166563743
Molecular FormulaC24H26FN7O
Molecular Weight447.52 g/mol
Exact Mass447.22
IUPAC NameN-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
SMILESCc1cnc(Nc2cnn(C3CCC(F)CC3)c2)nc1-c1ccc(C(=O)N[C@@H](C)C#N)cc1
InChIInChI=1S/C24H26FN7O/c1-15-12-27-24(30-20-13-28-32(14-20)21-9-7-19(25)8-10-21)31-22(15)17-3-5-18(6-4-17)23(33)29-16(2)11-26/h3-6,12-14,16,19,21H,7-10H2,1-2H3,(H,29,33)(H,27,30,31)/t16-,19?,21?/m0/s1
InChIKeyXSACUHLVWYJEOD-YQHFOJDRSA-N
XLogP4.49
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The IUPAC name of N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide (CID 166563743) is N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The canonical SMILES for N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide is Cc1cnc(Nc2cnn(C3CCC(F)CC3)c2)nc1-c1ccc(C(=O)N[C@@H](C)C#N)cc1.
What is the InChIKey of N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The InChIKey is XSACUHLVWYJEOD-YQHFOJDRSA-N. The full InChI is InChI=1S/C24H26FN7O/c1-15-12-27-24(30-20-13-28-32(14-20)21-9-7-19(25)8-10-21)31-22(15)17-3-5-18(6-4-17)23(33)29-16(2)11-26/h3-6,12-14,16,19,21H,7-10H2,1-2H3,(H,29,33)(H,27,30,31)/t16-,19?,21?/m0/s1.
What are the key properties of N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide has a molecular weight of 447.52 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanoethyl]-4-[2-[[1-(4-fluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide is sourced from PubChem (CID 166563743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).