N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

C22H21F3N6O3S — CID 157142356

IUPACN-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)C3)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)20-14(4-3-7-26-20)11-27-19-18(22(23,24)25)12-28-21(30-19)29-16-6-5-13-9-17(32)10-15(13)8-16/h3-8,12H,9-11H2,1-2H3,(H2,27,28,29,30)
InChIKeyYZOLQMSZPFUGIL-UHFFFAOYSA-N
MW506.51 g/mol
LogP3.31
Rot. Bonds7

About N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 157142356) has the molecular formula C22H21F3N6O3S and a molecular weight of 506.51 g/mol. Its IUPAC name is N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
PubChem CID157142356
Molecular FormulaC22H21F3N6O3S
Molecular Weight506.51 g/mol
Exact Mass506.13
IUPAC NameN-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)C3)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)20-14(4-3-7-26-20)11-27-19-18(22(23,24)25)12-28-21(30-19)29-16-6-5-13-9-17(32)10-15(13)8-16/h3-8,12H,9-11H2,1-2H3,(H2,27,28,29,30)
InChIKeyYZOLQMSZPFUGIL-UHFFFAOYSA-N
XLogP3.31
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide with MolForge

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Related Compounds

Defactinib
CID 25117126
PF-562271
CID 11713159
N-Methyl-N-(2-(((2-((2-oxo-2,3-dihydro-1H-indol-5-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)methyl)phenyl)methanesulfonamide
CID 11598628
US10450297, Example 53
CID 57584626
Defactinib hydrochloride
CID 25117347
25-(Methylsulfonyl)-8-(Trifluoromethyl)-5,17,18,21,22,23,24,25-Octahydro-12h-7,11-(Azeno)-16,13-(Metheno)pyrido[3,2-I]pyrrolo[1,2-Q][1,3,7,11,17]pentaazacyclohenicosin-20(6h)-One
CID 134130812
N-methyl-N-(2-((2-(1-oxoisoindolin-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)phenyl)methanesulfonamide
CID 44563037
16-Methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene
CID 134147409
N-(2-oxo-5-pyrimidin-5-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 15981111
N-methyl-N-(3-((2-(2-oxoindolin-5-ylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)phenyl)methanesulfonamide
CID 21952489
US10450297, Example 354
CID 25022406
US10450297, Example 104
CID 25116676

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (CID 157142356) is N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)C3)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The InChIKey is YZOLQMSZPFUGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)20-14(4-3-7-26-20)11-27-19-18(22(23,24)25)12-28-21(30-19)29-16-6-5-13-9-17(32)10-15(13)8-16/h3-8,12H,9-11H2,1-2H3,(H2,27,28,29,30).
What are the key properties of N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 506.51 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 157142356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).