5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-N-[[3-[2-hydroxy-2-(methylamino)ethyl]phenyl]methyl]-6-methoxypyridine-3-carboxamide

C25H31F2N3O3 — CID 156705426

IUPAC5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-N-[[3-[2-hydroxy-2-(methylamino)ethyl]phenyl]methyl]-6-methoxypyridine-3-carboxamide
SMILESCNC(O)Cc1cccc(CNC(=O)c2cnc(OC)c(/C=C/C3CCC(F)(F)CC3)c2)c1
InChIInChI=1S/C25H31F2N3O3/c1-28-22(31)13-18-4-3-5-19(12-18)15-29-23(32)21-14-20(24(33-2)30-16-21)7-6-17-8-10-25(26,27)11-9-17/h3-7,12,14,16-17,22,28,31H,8-11,13,15H2,1-2H3,(H,29,32)/b7-6+
InChIKeySNBSRPLJQMIZME-VOTSOKGWSA-N
MW459.54 g/mol
LogP3.94
Rot. Bonds9

About 5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-N-[[3-[2-hydroxy-2-(methylamino)ethyl]phenyl]methyl]-6-methoxypyridine-3-carboxamide

5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-N-[[3-[2-hydroxy-2-(methylamino)ethyl]phenyl]methyl]-6-methoxypyridine-3-carboxamide (PubChem CID 156705426) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is 5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-N-[[3-[2-hydroxy-2-(methylamino)ethyl]phenyl]methyl]-6-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-N-[[3-[2-hydroxy-2-(methylamino)ethyl]phenyl]methyl]-6-methoxypyridine-3-carboxamide
PubChem CID156705426
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-N-[[3-[2-hydroxy-2-(methylamino)ethyl]phenyl]methyl]-6-methoxypyridine-3-carboxamide
SMILESCNC(O)Cc1cccc(CNC(=O)c2cnc(OC)c(/C=C/C3CCC(F)(F)CC3)c2)c1
InChIInChI=1S/C25H31F2N3O3/c1-28-22(31)13-18-4-3-5-19(12-18)15-29-23(32)21-14-20(24(33-2)30-16-21)7-6-17-8-10-25(26,27)11-9-17/h3-7,12,14,16-17,22,28,31H,8-11,13,15H2,1-2H3,(H,29,32)/b7-6+
InChIKeySNBSRPLJQMIZME-VOTSOKGWSA-N
XLogP3.94
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-8-sulfanylquinoline-3-carboxamide
CID 71042979
N-[[3-(hydroxymethyl)phenyl]methyl]-6-methoxypyridine-3-carboxamide
CID 63310970
1-[[6-methoxy-5-[2-(3-methylphenyl)ethoxy]pyridine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67168913
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 27009221
N-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypyridine-3-carboxamide
CID 53138000
N-[[3-(2-methylpropyl)phenyl]methyl]quinoline-6-carboxamide
CID 58387959
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576
5,6-dichloro-N-[[3-(methoxymethyl)phenyl]methyl]pyridine-3-carboxamide
CID 60789641
2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 90099980
3-methoxy-N-[[3-[(1-methylcyclopropyl)carbamoyl]phenyl]methyl]-4-pyrazolidin-4-ylbenzamide
CID 131635934
N-[(3-amino-6-cyclopropyl-2-hydrazinylphenyl)methyl]-5-fluoro-6-methoxypyridine-3-carboxamide
CID 146643951

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-N-[[3-[2-hydroxy-2-(methylamino)ethyl]phenyl]methyl]-6-methoxypyridine-3-carboxamide?
The IUPAC name of 5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-N-[[3-[2-hydroxy-2-(methylamino)ethyl]phenyl]methyl]-6-methoxypyridine-3-carboxamide (CID 156705426) is 5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-N-[[3-[2-hydroxy-2-(methylamino)ethyl]phenyl]methyl]-6-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-N-[[3-[2-hydroxy-2-(methylamino)ethyl]phenyl]methyl]-6-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-N-[[3-[2-hydroxy-2-(methylamino)ethyl]phenyl]methyl]-6-methoxypyridine-3-carboxamide is CNC(O)Cc1cccc(CNC(=O)c2cnc(OC)c(/C=C/C3CCC(F)(F)CC3)c2)c1.
What is the InChIKey of 5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-N-[[3-[2-hydroxy-2-(methylamino)ethyl]phenyl]methyl]-6-methoxypyridine-3-carboxamide?
The InChIKey is SNBSRPLJQMIZME-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-28-22(31)13-18-4-3-5-19(12-18)15-29-23(32)21-14-20(24(33-2)30-16-21)7-6-17-8-10-25(26,27)11-9-17/h3-7,12,14,16-17,22,28,31H,8-11,13,15H2,1-2H3,(H,29,32)/b7-6+.
What are the key properties of 5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-N-[[3-[2-hydroxy-2-(methylamino)ethyl]phenyl]methyl]-6-methoxypyridine-3-carboxamide?
5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-N-[[3-[2-hydroxy-2-(methylamino)ethyl]phenyl]methyl]-6-methoxypyridine-3-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-N-[[3-[2-hydroxy-2-(methylamino)ethyl]phenyl]methyl]-6-methoxypyridine-3-carboxamide is sourced from PubChem (CID 156705426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).