5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide

C18H21F3N6O3S — CID 161242905

IUPAC5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide
SMILESCC(CCCNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(N)(=O)=O
InChIInChI=1S/C18H21F3N6O3S/c1-10(31(22,29)30)3-2-6-23-16-13(18(19,20)21)9-24-17(27-16)25-12-4-5-14-11(7-12)8-15(28)26-14/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,26,28)(H2,22,29,30)(H2,23,24,25,27)
InChIKeyVAGBXNUPWYMQMC-UHFFFAOYSA-N
MW458.47 g/mol
LogP2.60
Rot. Bonds8

About 5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide

5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide (PubChem CID 161242905) has the molecular formula C18H21F3N6O3S and a molecular weight of 458.47 g/mol. Its IUPAC name is 5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide.

Molecular Properties

Compound Name5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide
PubChem CID161242905
Molecular FormulaC18H21F3N6O3S
Molecular Weight458.47 g/mol
Exact Mass458.13
IUPAC Name5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide
SMILESCC(CCCNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(N)(=O)=O
InChIInChI=1S/C18H21F3N6O3S/c1-10(31(22,29)30)3-2-6-23-16-13(18(19,20)21)9-24-17(27-16)25-12-4-5-14-11(7-12)8-15(28)26-14/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,26,28)(H2,22,29,30)(H2,23,24,25,27)
InChIKeyVAGBXNUPWYMQMC-UHFFFAOYSA-N
XLogP2.60
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide
CID 172818265
2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid
CID 11697374
5-[[4-[2-(2-hydroxyphenyl)ethylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 90867504
1-amino-1-oxo-3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propane-2-sulfonic acid
CID 141256901
6-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 157275377
N-methyl-N-[3-[methyl(methylsulfonyl)amino]-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 11996007
5-[[4-[(4-propan-2-ylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 68534075
N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrimidin-4-yl]methanesulfonamide
CID 11996298
5-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 142685603
N-methyl-N-[3-methyl-4-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 11996440
N-methyl-N-[3-methyl-5-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-4-pyridinyl]methanesulfonamide
CID 11692139
5-[[4-[(4-methylsulfonylmorpholin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 10413120

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide?
The IUPAC name of 5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide (CID 161242905) is 5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide.
What is the SMILES notation for 5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide?
The canonical SMILES for 5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide is CC(CCCNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(N)(=O)=O.
What is the InChIKey of 5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide?
The InChIKey is VAGBXNUPWYMQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O3S/c1-10(31(22,29)30)3-2-6-23-16-13(18(19,20)21)9-24-17(27-16)25-12-4-5-14-11(7-12)8-15(28)26-14/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,26,28)(H2,22,29,30)(H2,23,24,25,27).
What are the key properties of 5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide?
5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide has a molecular weight of 458.47 g/mol, XLogP of 2.60, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide is sourced from PubChem (CID 161242905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).