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

C23H22F3N5O3S — CID 160926461

IUPACN-methyl-N-[3-[2-[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide
SMILESCN(c1ncccc1CCc1nc(Nc2ccc3c(c2)CC(=O)C3)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C23H22F3N5O3S/c1-31(35(2,33)34)21-14(4-3-9-27-21)6-8-20-19(23(24,25)26)13-28-22(30-20)29-17-7-5-15-11-18(32)12-16(15)10-17/h3-5,7,9-10,13H,6,8,11-12H2,1-2H3,(H,28,29,30)
InChIKeySSRZENVQUGREHT-UHFFFAOYSA-N
MW505.52 g/mol
LogP3.48
Rot. Bonds7

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

N-methyl-N-[3-[2-[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide (PubChem CID 160926461) has the molecular formula C23H22F3N5O3S and a molecular weight of 505.52 g/mol. Its IUPAC name is N-methyl-N-[3-[2-[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-[2-[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide
PubChem CID160926461
Molecular FormulaC23H22F3N5O3S
Molecular Weight505.52 g/mol
Exact Mass505.14
IUPAC NameN-methyl-N-[3-[2-[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide
SMILESCN(c1ncccc1CCc1nc(Nc2ccc3c(c2)CC(=O)C3)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C23H22F3N5O3S/c1-31(35(2,33)34)21-14(4-3-9-27-21)6-8-20-19(23(24,25)26)13-28-22(30-20)29-17-7-5-15-11-18(32)12-16(15)10-17/h3-5,7,9-10,13H,6,8,11-12H2,1-2H3,(H,28,29,30)
InChIKeySSRZENVQUGREHT-UHFFFAOYSA-N
XLogP3.48
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Defactinib
CID 25117126
PF-562271
CID 11713159
US10450297, Example 53
CID 57584626
Defactinib hydrochloride
CID 25117347
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
US10450297, Example 320
CID 25117124
US10450297, Example 322
CID 25117125
US10450297, Example 99
CID 25174643
US10450297, Example 240
CID 57584466
US10450297, Example 334
CID 57584473
US10450297, Example 107
CID 57584477

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[2-[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[3-[2-[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide (CID 160926461) is N-methyl-N-[3-[2-[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-[2-[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[3-[2-[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide is CN(c1ncccc1CCc1nc(Nc2ccc3c(c2)CC(=O)C3)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[3-[2-[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide?
The InChIKey is SSRZENVQUGREHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3S/c1-31(35(2,33)34)21-14(4-3-9-27-21)6-8-20-19(23(24,25)26)13-28-22(30-20)29-17-7-5-15-11-18(32)12-16(15)10-17/h3-5,7,9-10,13H,6,8,11-12H2,1-2H3,(H,28,29,30).
What are the key properties of N-methyl-N-[3-[2-[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide?
N-methyl-N-[3-[2-[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 505.52 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[2-[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 160926461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).