N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide

C26H29FN6O4S — CID 91312095

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide
SMILESCOc1c(NC(=O)c2ccc(F)c(N3CC(c4cccnc4)N=N3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C26H29FN6O4S/c1-26(2,3)18-12-20(24(37-4)21(13-18)31-38(5,35)36)29-25(34)16-8-9-19(27)23(11-16)33-15-22(30-32-33)17-7-6-10-28-14-17/h6-14,22,31H,15H2,1-5H3,(H,29,34)
InChIKeyGIZVGPLQUPRTEQ-UHFFFAOYSA-N
MW540.62 g/mol
LogP5.08
Rot. Bonds7

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide (PubChem CID 91312095) has the molecular formula C26H29FN6O4S and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide
PubChem CID91312095
Molecular FormulaC26H29FN6O4S
Molecular Weight540.62 g/mol
Exact Mass540.20
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide
SMILESCOc1c(NC(=O)c2ccc(F)c(N3CC(c4cccnc4)N=N3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C26H29FN6O4S/c1-26(2,3)18-12-20(24(37-4)21(13-18)31-38(5,35)36)29-25(34)16-8-9-19(27)23(11-16)33-15-22(30-32-33)17-7-6-10-28-14-17/h6-14,22,31H,15H2,1-5H3,(H,29,34)
InChIKeyGIZVGPLQUPRTEQ-UHFFFAOYSA-N
XLogP5.08
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(6-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
CID 90704219
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
CID 91070095
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide
CID 90924404
3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 90702619
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-phenylmethoxybenzamide
CID 67491415
N-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide
CID 91479972
3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide
CID 58784903
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide
CID 71194987
1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid;pyridin-3-ylmethanamine
CID 69342501
3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 71022764
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide
CID 91293116
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide
CID 59495612

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide (CID 91312095) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide is COc1c(NC(=O)c2ccc(F)c(N3CC(c4cccnc4)N=N3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide?
The InChIKey is GIZVGPLQUPRTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4S/c1-26(2,3)18-12-20(24(37-4)21(13-18)31-38(5,35)36)29-25(34)16-8-9-19(27)23(11-16)33-15-22(30-32-33)17-7-6-10-28-14-17/h6-14,22,31H,15H2,1-5H3,(H,29,34).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide has a molecular weight of 540.62 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide is sourced from PubChem (CID 91312095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).