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

C20H22F3N7O3S — CID 134225068

IUPAC1-methylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(Nc2ccnc(-c3c[nH]c4ncccc34)n2)(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C20H22F3N7O3S/c1-34(32,33)30-9-5-19(6-10-30,18(31)27-12-20(21,22)23)29-15-4-8-25-17(28-15)14-11-26-16-13(14)3-2-7-24-16/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,24,26)(H,27,31)(H,25,28,29)
InChIKeyYKZXMHBNDXAWHG-UHFFFAOYSA-N
MW497.50 g/mol
LogP1.90
Rot. Bonds6

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

1-methylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 134225068) has the molecular formula C20H22F3N7O3S and a molecular weight of 497.50 g/mol. Its IUPAC name is 1-methylsulfonyl-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-methylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID134225068
Molecular FormulaC20H22F3N7O3S
Molecular Weight497.50 g/mol
Exact Mass497.15
IUPAC Name1-methylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(Nc2ccnc(-c3c[nH]c4ncccc34)n2)(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C20H22F3N7O3S/c1-34(32,33)30-9-5-19(6-10-30,18(31)27-12-20(21,22)23)29-15-4-8-25-17(28-15)14-11-26-16-13(14)3-2-7-24-16/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,24,26)(H,27,31)(H,25,28,29)
InChIKeyYKZXMHBNDXAWHG-UHFFFAOYSA-N
XLogP1.90
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 134225068) is 1-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is CS(=O)(=O)N1CCC(Nc2ccnc(-c3c[nH]c4ncccc34)n2)(C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 1-methylsulfonyl-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 YKZXMHBNDXAWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O3S/c1-34(32,33)30-9-5-19(6-10-30,18(31)27-12-20(21,22)23)29-15-4-8-25-17(28-15)14-11-26-16-13(14)3-2-7-24-16/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,24,26)(H,27,31)(H,25,28,29).
What are the key properties of 1-methylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
1-methylsulfonyl-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 497.50 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-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 134225068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).