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

C24H29FN6O2 — CID 68796737

IUPAC4-[1-[(4-aminocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(-c3ncn(CC4CCC(N)CC4)n3)cc(C)n2)ccc1F
InChIInChI=1S/C24H29FN6O2/c1-15-9-18(23-28-14-31(30-23)13-16-3-6-19(26)7-4-16)11-21(29-15)24(32)27-12-17-5-8-20(25)22(10-17)33-2/h5,8-11,14,16,19H,3-4,6-7,12-13,26H2,1-2H3,(H,27,32)
InChIKeyDLUWRZXUEVDRSG-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.24
Rot. Bonds7

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

4-[1-[(4-aminocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide (PubChem CID 68796737) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-[1-[(4-aminocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[1-[(4-aminocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
PubChem CID68796737
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name4-[1-[(4-aminocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(-c3ncn(CC4CCC(N)CC4)n3)cc(C)n2)ccc1F
InChIInChI=1S/C24H29FN6O2/c1-15-9-18(23-28-14-31(30-23)13-16-3-6-19(26)7-4-16)11-21(29-15)24(32)27-12-17-5-8-20(25)22(10-17)33-2/h5,8-11,14,16,19H,3-4,6-7,12-13,26H2,1-2H3,(H,27,32)
InChIKeyDLUWRZXUEVDRSG-UHFFFAOYSA-N
XLogP3.24
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 70268683
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
N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 70268221
[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-[2-[[(1S,3R)-3-acetamidocyclopentyl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 68776666
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[2-[[4-(hydroxymethyl)cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 68793626
N-[(4-fluoro-3-methylphenyl)methyl]-4-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 70267687
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 68746957

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-aminocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of 4-[1-[(4-aminocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide (CID 68796737) is 4-[1-[(4-aminocyclohexyl)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-aminocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[1-[(4-aminocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide is COc1cc(CNC(=O)c2cc(-c3ncn(CC4CCC(N)CC4)n3)cc(C)n2)ccc1F.
What is the InChIKey of 4-[1-[(4-aminocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
The InChIKey is DLUWRZXUEVDRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-15-9-18(23-28-14-31(30-23)13-16-3-6-19(26)7-4-16)11-21(29-15)24(32)27-12-17-5-8-20(25)22(10-17)33-2/h5,8-11,14,16,19H,3-4,6-7,12-13,26H2,1-2H3,(H,27,32).
What are the key properties of 4-[1-[(4-aminocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide?
4-[1-[(4-aminocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-aminocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 68796737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).