4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide

C26H31FN6O3 — CID 70268683

IUPAC4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(-c3ncn(CC4CCC(NC(C)=O)CC4)n3)cc(C)n2)ccc1F
InChIInChI=1S/C26H31FN6O3/c1-16-10-20(12-23(30-16)26(35)28-13-19-6-9-22(27)24(11-19)36-3)25-29-15-33(32-25)14-18-4-7-21(8-5-18)31-17(2)34/h6,9-12,15,18,21H,4-5,7-8,13-14H2,1-3H3,(H,28,35)(H,31,34)
InChIKeyMORLIGWPINJKLN-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.42
Rot. Bonds8

About 4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide

4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide (PubChem CID 70268683) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
PubChem CID70268683
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(-c3ncn(CC4CCC(NC(C)=O)CC4)n3)cc(C)n2)ccc1F
InChIInChI=1S/C26H31FN6O3/c1-16-10-20(12-23(30-16)26(35)28-13-19-6-9-22(27)24(11-19)36-3)25-29-15-33(32-25)14-18-4-7-21(8-5-18)31-17(2)34/h6,9-12,15,18,21H,4-5,7-8,13-14H2,1-3H3,(H,28,35)(H,31,34)
InChIKeyMORLIGWPINJKLN-UHFFFAOYSA-N
XLogP3.42
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[(4-aminocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 68796737
N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 70268221
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methyl-4-(1-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide
CID 143754100
4-[2-[[4-(aminomethyl)cyclohexyl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 68744699
N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 70268715
6-[2-[[(1S,3R)-3-acetamidocyclopentyl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 68776666
[2-[(3R)-3-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl] acetate
CID 143754367
(2S,5S)-5-[[5-[2-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]-1,4-dioxane-2-carboxylic acid
CID 68727264
N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[(2S)-3-hydroxy-2-methylpropyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 70268582
6-[(Z)-N'-[(3-acetamidocyclopentyl)methyl-aminoamino]carbamimidoyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 143754057
N-[(4-fluoro-3-methylphenyl)methyl]-4-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 70267687
tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate
CID 141231947

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of 4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide (CID 70268683) is 4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide is COc1cc(CNC(=O)c2cc(-c3ncn(CC4CCC(NC(C)=O)CC4)n3)cc(C)n2)ccc1F.
What is the InChIKey of 4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
The InChIKey is MORLIGWPINJKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-16-10-20(12-23(30-16)26(35)28-13-19-6-9-22(27)24(11-19)36-3)25-29-15-33(32-25)14-18-4-7-21(8-5-18)31-17(2)34/h6,9-12,15,18,21H,4-5,7-8,13-14H2,1-3H3,(H,28,35)(H,31,34).
What are the key properties of 4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 70268683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).