N-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide

C25H31N5O — CID 71160004

IUPACN-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide
SMILESCN(CCc1ccccc1)C[C@@H]1CCCCC1NC(=O)c1ccc(-n2cccn2)nc1
InChIInChI=1S/C25H31N5O/c1-29(17-14-20-8-3-2-4-9-20)19-22-10-5-6-11-23(22)28-25(31)21-12-13-24(26-18-21)30-16-7-15-27-30/h2-4,7-9,12-13,15-16,18,22-23H,5-6,10-11,14,17,19H2,1H3,(H,28,31)/t22-,23?/m0/s1
InChIKeyGETFUXCSDXNIRS-NQCNTLBGSA-N
MW417.56 g/mol
LogP3.73
Rot. Bonds8

About N-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide

N-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide (PubChem CID 71160004) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is N-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide
PubChem CID71160004
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC NameN-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide
SMILESCN(CCc1ccccc1)C[C@@H]1CCCCC1NC(=O)c1ccc(-n2cccn2)nc1
InChIInChI=1S/C25H31N5O/c1-29(17-14-20-8-3-2-4-9-20)19-22-10-5-6-11-23(22)28-25(31)21-12-13-24(26-18-21)30-16-7-15-27-30/h2-4,7-9,12-13,15-16,18,22-23H,5-6,10-11,14,17,19H2,1H3,(H,28,31)/t22-,23?/m0/s1
InChIKeyGETFUXCSDXNIRS-NQCNTLBGSA-N
XLogP3.73
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide?
The IUPAC name of N-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide (CID 71160004) is N-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide is CN(CCc1ccccc1)C[C@@H]1CCCCC1NC(=O)c1ccc(-n2cccn2)nc1.
What is the InChIKey of N-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide?
The InChIKey is GETFUXCSDXNIRS-NQCNTLBGSA-N. The full InChI is InChI=1S/C25H31N5O/c1-29(17-14-20-8-3-2-4-9-20)19-22-10-5-6-11-23(22)28-25(31)21-12-13-24(26-18-21)30-16-7-15-27-30/h2-4,7-9,12-13,15-16,18,22-23H,5-6,10-11,14,17,19H2,1H3,(H,28,31)/t22-,23?/m0/s1.
What are the key properties of N-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide?
N-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide has a molecular weight of 417.56 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]cyclohexyl]-6-pyrazol-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 71160004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).