1-[[4-[(1-methylsulfonylpyrrolidin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one

C19H21F3N6O3S — CID 159639506

IUPAC1-[[4-[(1-methylsulfonylpyrrolidin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one
SMILESCS(=O)(=O)N1CCCC1CNc1nc(NN2C(=O)Cc3ccccc32)ncc1C(F)(F)F
InChIInChI=1S/C19H21F3N6O3S/c1-32(30,31)27-8-4-6-13(27)10-23-17-14(19(20,21)22)11-24-18(25-17)26-28-15-7-3-2-5-12(15)9-16(28)29/h2-3,5,7,11,13H,4,6,8-10H2,1H3,(H2,23,24,25,26)
InChIKeyMQEBBBLYOWBCBJ-UHFFFAOYSA-N
MW470.48 g/mol
LogP2.25
Rot. Bonds6

About 1-[[4-[(1-methylsulfonylpyrrolidin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one

1-[[4-[(1-methylsulfonylpyrrolidin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one (PubChem CID 159639506) has the molecular formula C19H21F3N6O3S and a molecular weight of 470.48 g/mol. Its IUPAC name is 1-[[4-[(1-methylsulfonylpyrrolidin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one.

Molecular Properties

Compound Name1-[[4-[(1-methylsulfonylpyrrolidin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one
PubChem CID159639506
Molecular FormulaC19H21F3N6O3S
Molecular Weight470.48 g/mol
Exact Mass470.13
IUPAC Name1-[[4-[(1-methylsulfonylpyrrolidin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one
SMILESCS(=O)(=O)N1CCCC1CNc1nc(NN2C(=O)Cc3ccccc32)ncc1C(F)(F)F
InChIInChI=1S/C19H21F3N6O3S/c1-32(30,31)27-8-4-6-13(27)10-23-17-14(19(20,21)22)11-24-18(25-17)26-28-15-7-3-2-5-12(15)9-16(28)29/h2-3,5,7,11,13H,4,6,8-10H2,1H3,(H2,23,24,25,26)
InChIKeyMQEBBBLYOWBCBJ-UHFFFAOYSA-N
XLogP2.25
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(1-methylsulfonylpyrrolidin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one?
The IUPAC name of 1-[[4-[(1-methylsulfonylpyrrolidin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one (CID 159639506) is 1-[[4-[(1-methylsulfonylpyrrolidin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one.
What is the SMILES notation for 1-[[4-[(1-methylsulfonylpyrrolidin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one?
The canonical SMILES for 1-[[4-[(1-methylsulfonylpyrrolidin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one is CS(=O)(=O)N1CCCC1CNc1nc(NN2C(=O)Cc3ccccc32)ncc1C(F)(F)F.
What is the InChIKey of 1-[[4-[(1-methylsulfonylpyrrolidin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one?
The InChIKey is MQEBBBLYOWBCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O3S/c1-32(30,31)27-8-4-6-13(27)10-23-17-14(19(20,21)22)11-24-18(25-17)26-28-15-7-3-2-5-12(15)9-16(28)29/h2-3,5,7,11,13H,4,6,8-10H2,1H3,(H2,23,24,25,26).
What are the key properties of 1-[[4-[(1-methylsulfonylpyrrolidin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one?
1-[[4-[(1-methylsulfonylpyrrolidin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one has a molecular weight of 470.48 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(1-methylsulfonylpyrrolidin-2-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one is sourced from PubChem (CID 159639506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).