1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C21H23F3N6O3S — CID 122432199

IUPAC1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NN4CCCC(C(=O)NCC(F)(F)F)C4)ncnc32)cc1
InChIInChI=1S/C21H23F3N6O3S/c1-14-4-6-16(7-5-14)34(32,33)30-10-8-17-18(26-13-27-19(17)30)28-29-9-2-3-15(11-29)20(31)25-12-21(22,23)24/h4-8,10,13,15H,2-3,9,11-12H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyNWKKSTPGJVLJAG-UHFFFAOYSA-N
MW496.52 g/mol
LogP2.69
Rot. Bonds6

About 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 122432199) has the molecular formula C21H23F3N6O3S and a molecular weight of 496.52 g/mol. Its IUPAC name is 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID122432199
Molecular FormulaC21H23F3N6O3S
Molecular Weight496.52 g/mol
Exact Mass496.15
IUPAC Name1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NN4CCCC(C(=O)NCC(F)(F)F)C4)ncnc32)cc1
InChIInChI=1S/C21H23F3N6O3S/c1-14-4-6-16(7-5-14)34(32,33)30-10-8-17-18(26-13-27-19(17)30)28-29-9-2-3-15(11-29)20(31)25-12-21(22,23)24/h4-8,10,13,15H,2-3,9,11-12H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyNWKKSTPGJVLJAG-UHFFFAOYSA-N
XLogP2.69
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 122432199) is 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)n2ccc3c(NN4CCCC(C(=O)NCC(F)(F)F)C4)ncnc32)cc1.
What is the InChIKey of 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is NWKKSTPGJVLJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O3S/c1-14-4-6-16(7-5-14)34(32,33)30-10-8-17-18(26-13-27-19(17)30)28-29-9-2-3-15(11-29)20(31)25-12-21(22,23)24/h4-8,10,13,15H,2-3,9,11-12H2,1H3,(H,25,31)(H,26,27,28).
What are the key properties of 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 496.52 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 122432199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).