2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide

C24H31FN6O2 — CID 123605254

IUPAC2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide
SMILESCCc1cnc(N)c(OC(C)c2cc(F)ccc2C(=O)N(C)CC2CN(C3CCC3)N=N2)c1
InChIInChI=1S/C24H31FN6O2/c1-4-16-10-22(23(26)27-12-16)33-15(2)21-11-17(25)8-9-20(21)24(32)30(3)13-18-14-31(29-28-18)19-6-5-7-19/h8-12,15,18-19H,4-7,13-14H2,1-3H3,(H2,26,27)
InChIKeyNGEGNRWPNFNFKE-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.18
Rot. Bonds8

About 2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide

2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide (PubChem CID 123605254) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide
PubChem CID123605254
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Name2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide
SMILESCCc1cnc(N)c(OC(C)c2cc(F)ccc2C(=O)N(C)CC2CN(C3CCC3)N=N2)c1
InChIInChI=1S/C24H31FN6O2/c1-4-16-10-22(23(26)27-12-16)33-15(2)21-11-17(25)8-9-20(21)24(32)30(3)13-18-14-31(29-28-18)19-6-5-7-19/h8-12,15,18-19H,4-7,13-14H2,1-3H3,(H2,26,27)
InChIKeyNGEGNRWPNFNFKE-UHFFFAOYSA-N
XLogP4.18
TPSA96.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide
CID 123693630
2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide
CID 149091650
(1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide
CID 129268655
2-[(1R)-1-[(2-amino-5-methyl-3-pyridinyl)oxy]ethyl]-N-[[5-cyano-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-4-fluoro-N-methylbenzamide
CID 163416145
2-amino-N-(cyclobutylmethyl)-4-fluoro-N-methylbenzamide
CID 63110420
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-ethylpyridin-2-amine
CID 143190028
N-(cyclobutylmethyl)-4-fluoro-N,2-dimethylbenzamide
CID 115745878
2-[1-[[2-amino-5-[5-cyano-1-methyl-3-(methylaminooxy)pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid
CID 123825714
5-bromo-3-[(1R)-1-(2-chloro-5-fluorophenyl)ethoxy]pyridin-2-amine
CID 129395746
5-bromo-3-[(1S)-1-(2-chloro-5-fluorophenyl)ethoxy]pyridin-2-amine
CID 129395748
methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160668295
2-amino-N-(2-cyanopropyl)-5-fluoro-N-methylpyridine-3-carboxamide
CID 114034956

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide?
The IUPAC name of 2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide (CID 123605254) is 2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide is CCc1cnc(N)c(OC(C)c2cc(F)ccc2C(=O)N(C)CC2CN(C3CCC3)N=N2)c1.
What is the InChIKey of 2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide?
The InChIKey is NGEGNRWPNFNFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-4-16-10-22(23(26)27-12-16)33-15(2)21-11-17(25)8-9-20(21)24(32)30(3)13-18-14-31(29-28-18)19-6-5-7-19/h8-12,15,18-19H,4-7,13-14H2,1-3H3,(H2,26,27).
What are the key properties of 2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide?
2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide has a molecular weight of 454.55 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 123605254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).