2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C25H22F4N4O3S — CID 67441550

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc2cc[nH]c2c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H22F4N4O3S/c1-14(16-5-7-20(19(26)11-16)33-37(2,35)36)24(34)31-13-18-6-8-22(25(27,28)29)32-23(18)17-4-3-15-9-10-30-21(15)12-17/h3-12,14,30,33H,13H2,1-2H3,(H,31,34)
InChIKeyJCUYVMYIZDQZHG-UHFFFAOYSA-N
MW534.54 g/mol
LogP5.18
Rot. Bonds7

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 67441550) has the molecular formula C25H22F4N4O3S and a molecular weight of 534.54 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID67441550
Molecular FormulaC25H22F4N4O3S
Molecular Weight534.54 g/mol
Exact Mass534.13
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc2cc[nH]c2c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H22F4N4O3S/c1-14(16-5-7-20(19(26)11-16)33-37(2,35)36)24(34)31-13-18-6-8-22(25(27,28)29)32-23(18)17-4-3-15-9-10-30-21(15)12-17/h3-12,14,30,33H,13H2,1-2H3,(H,31,34)
InChIKeyJCUYVMYIZDQZHG-UHFFFAOYSA-N
XLogP5.18
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 67441550) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc2cc[nH]c2c1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is JCUYVMYIZDQZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O3S/c1-14(16-5-7-20(19(26)11-16)33-37(2,35)36)24(34)31-13-18-6-8-22(25(27,28)29)32-23(18)17-4-3-15-9-10-30-21(15)12-17/h3-12,14,30,33H,13H2,1-2H3,(H,31,34).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 534.54 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 67441550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).