1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C21H24F3N7O3S — CID 134225039

IUPAC1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(Nc2ccnc(-c3c[nH]c4ncccc34)n2)(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C21H24F3N7O3S/c1-2-35(33,34)31-10-6-20(7-11-31,19(32)28-13-21(22,23)24)30-16-5-9-26-18(29-16)15-12-27-17-14(15)4-3-8-25-17/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3,(H,25,27)(H,28,32)(H,26,29,30)
InChIKeyJESXUYXROXNWEH-UHFFFAOYSA-N
MW511.53 g/mol
LogP2.29
Rot. Bonds7

About 1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 134225039) has the molecular formula C21H24F3N7O3S and a molecular weight of 511.53 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID134225039
Molecular FormulaC21H24F3N7O3S
Molecular Weight511.53 g/mol
Exact Mass511.16
IUPAC Name1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(Nc2ccnc(-c3c[nH]c4ncccc34)n2)(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C21H24F3N7O3S/c1-2-35(33,34)31-10-6-20(7-11-31,19(32)28-13-21(22,23)24)30-16-5-9-26-18(29-16)15-12-27-17-14(15)4-3-8-25-17/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3,(H,25,27)(H,28,32)(H,26,29,30)
InChIKeyJESXUYXROXNWEH-UHFFFAOYSA-N
XLogP2.29
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 134225039) is 1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(Nc2ccnc(-c3c[nH]c4ncccc34)n2)(C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is JESXUYXROXNWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O3S/c1-2-35(33,34)31-10-6-20(7-11-31,19(32)28-13-21(22,23)24)30-16-5-9-26-18(29-16)15-12-27-17-14(15)4-3-8-25-17/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3,(H,25,27)(H,28,32)(H,26,29,30).
What are the key properties of 1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 134225039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).