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

C19H23F3N6O3S — CID 172818265

IUPACN-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F
InChIInChI=1S/C19H23F3N6O3S/c1-11(2)32(30,31)25-7-3-6-23-17-14(19(20,21)22)10-24-18(28-17)26-13-4-5-15-12(8-13)9-16(29)27-15/h4-5,8,10-11,25H,3,6-7,9H2,1-2H3,(H,27,29)(H2,23,24,26,28)
InChIKeyTWDOCRYNVGAEAR-UHFFFAOYSA-N
MW472.49 g/mol
LogP2.86
Rot. Bonds9

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

N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide (PubChem CID 172818265) has the molecular formula C19H23F3N6O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide
PubChem CID172818265
Molecular FormulaC19H23F3N6O3S
Molecular Weight472.49 g/mol
Exact Mass472.15
IUPAC NameN-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F
InChIInChI=1S/C19H23F3N6O3S/c1-11(2)32(30,31)25-7-3-6-23-17-14(19(20,21)22)10-24-18(28-17)26-13-4-5-15-12(8-13)9-16(29)27-15/h4-5,8,10-11,25H,3,6-7,9H2,1-2H3,(H,27,29)(H2,23,24,26,28)
InChIKeyTWDOCRYNVGAEAR-UHFFFAOYSA-N
XLogP2.86
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.86
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

5-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]pentane-2-sulfonamide
CID 161242905
2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonic acid
CID 11697374
6-[[4-[3-(methylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 157275377
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
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-[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-[[5-(trifluoromethyl)-4-[(1,2,2-trifluoro-3-oxocyclopropyl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 142685603
5-[[4-[[2-(methylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 159617040
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
N-[2-[methyl-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 11604692
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 N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide?
The IUPAC name of N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide (CID 172818265) is N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCCCNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F.
What is the InChIKey of N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide?
The InChIKey is TWDOCRYNVGAEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O3S/c1-11(2)32(30,31)25-7-3-6-23-17-14(19(20,21)22)10-24-18(28-17)26-13-4-5-15-12(8-13)9-16(29)27-15/h4-5,8,10-11,25H,3,6-7,9H2,1-2H3,(H,27,29)(H2,23,24,26,28).
What are the key properties of N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide?
N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide has a molecular weight of 472.49 g/mol, XLogP of 2.86, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propane-2-sulfonamide is sourced from PubChem (CID 172818265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).