6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

C19H21F3N6O3S — CID 69346217

IUPAC6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESCS(=O)(=O)N1CCC[C@@H]1CNc1nc(Nc2ccc3c(c2)NC(=O)C3)ncc1C(F)(F)F
InChIInChI=1S/C19H21F3N6O3S/c1-32(30,31)28-6-2-3-13(28)9-23-17-14(19(20,21)22)10-24-18(27-17)25-12-5-4-11-7-16(29)26-15(11)8-12/h4-5,8,10,13H,2-3,6-7,9H2,1H3,(H,26,29)(H2,23,24,25,27)/t13-/m1/s1
InChIKeyPWWZLLFRLGERND-CYBMUJFWSA-N
MW470.48 g/mol
LogP2.57
Rot. Bonds6

About 6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (PubChem CID 69346217) has the molecular formula C19H21F3N6O3S and a molecular weight of 470.48 g/mol. Its IUPAC name is 6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
PubChem CID69346217
Molecular FormulaC19H21F3N6O3S
Molecular Weight470.48 g/mol
Exact Mass470.13
IUPAC Name6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESCS(=O)(=O)N1CCC[C@@H]1CNc1nc(Nc2ccc3c(c2)NC(=O)C3)ncc1C(F)(F)F
InChIInChI=1S/C19H21F3N6O3S/c1-32(30,31)28-6-2-3-13(28)9-23-17-14(19(20,21)22)10-24-18(27-17)25-12-5-4-11-7-16(29)26-15(11)8-12/h4-5,8,10,13H,2-3,6-7,9H2,1H3,(H,26,29)(H2,23,24,25,27)/t13-/m1/s1
InChIKeyPWWZLLFRLGERND-CYBMUJFWSA-N
XLogP2.57
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The IUPAC name of 6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (CID 69346217) is 6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is CS(=O)(=O)N1CCC[C@@H]1CNc1nc(Nc2ccc3c(c2)NC(=O)C3)ncc1C(F)(F)F.
What is the InChIKey of 6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The InChIKey is PWWZLLFRLGERND-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21F3N6O3S/c1-32(30,31)28-6-2-3-13(28)9-23-17-14(19(20,21)22)10-24-18(27-17)25-12-5-4-11-7-16(29)26-15(11)8-12/h4-5,8,10,13H,2-3,6-7,9H2,1H3,(H,26,29)(H2,23,24,25,27)/t13-/m1/s1.
What are the key properties of 6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one has a molecular weight of 470.48 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 69346217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).