N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide

C32H29F3N6O3S — CID 156868224

IUPACN-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide
SMILESCc1cc(Nc2ccc(NC(=O)Cc3cn(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4ccccc34)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C32H29F3N6O3S/c1-21-18-29(39-31(36-21)40-16-4-5-17-40)37-24-10-12-25(13-11-24)38-30(42)19-22-20-41(28-7-3-2-6-27(22)28)45(43,44)26-14-8-23(9-15-26)32(33,34)35/h2-3,6-15,18,20H,4-5,16-17,19H2,1H3,(H,38,42)(H,36,37,39)
InChIKeyYXOLYPBGNAWLLF-UHFFFAOYSA-N
MW634.68 g/mol
LogP6.52
Rot. Bonds8

About N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide

N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide (PubChem CID 156868224) has the molecular formula C32H29F3N6O3S and a molecular weight of 634.68 g/mol. Its IUPAC name is N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide
PubChem CID156868224
Molecular FormulaC32H29F3N6O3S
Molecular Weight634.68 g/mol
Exact Mass634.20
IUPAC NameN-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide
SMILESCc1cc(Nc2ccc(NC(=O)Cc3cn(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4ccccc34)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C32H29F3N6O3S/c1-21-18-29(39-31(36-21)40-16-4-5-17-40)37-24-10-12-25(13-11-24)38-30(42)19-22-20-41(28-7-3-2-6-27(22)28)45(43,44)26-14-8-23(9-15-26)32(33,34)35/h2-3,6-15,18,20H,4-5,16-17,19H2,1H3,(H,38,42)(H,36,37,39)
InChIKeyYXOLYPBGNAWLLF-UHFFFAOYSA-N
XLogP6.52
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide?
The IUPAC name of N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide (CID 156868224) is N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide.
What is the SMILES notation for N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide?
The canonical SMILES for N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide is Cc1cc(Nc2ccc(NC(=O)Cc3cn(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4ccccc34)cc2)nc(N2CCCC2)n1.
What is the InChIKey of N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide?
The InChIKey is YXOLYPBGNAWLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O3S/c1-21-18-29(39-31(36-21)40-16-4-5-17-40)37-24-10-12-25(13-11-24)38-30(42)19-22-20-41(28-7-3-2-6-27(22)28)45(43,44)26-14-8-23(9-15-26)32(33,34)35/h2-3,6-15,18,20H,4-5,16-17,19H2,1H3,(H,38,42)(H,36,37,39).
What are the key properties of N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide?
N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide has a molecular weight of 634.68 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindol-3-yl]acetamide is sourced from PubChem (CID 156868224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).