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

C19H20F3N7O3S — CID 134224928

IUPAC1-ethylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
SMILESCCS(=O)(=O)N1CC(Nc2ccnc(-c3c[nH]c4ncccc34)n2)(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C19H20F3N7O3S/c1-2-33(31,32)29-10-18(11-29,17(30)26-9-19(20,21)22)28-14-5-7-24-16(27-14)13-8-25-15-12(13)4-3-6-23-15/h3-8H,2,9-11H2,1H3,(H,23,25)(H,26,30)(H,24,27,28)
InChIKeyXASRXFHCOKYMBW-UHFFFAOYSA-N
MW483.48 g/mol
LogP1.51
Rot. Bonds7

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

1-ethylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide (PubChem CID 134224928) has the molecular formula C19H20F3N7O3S and a molecular weight of 483.48 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
PubChem CID134224928
Molecular FormulaC19H20F3N7O3S
Molecular Weight483.48 g/mol
Exact Mass483.13
IUPAC Name1-ethylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
SMILESCCS(=O)(=O)N1CC(Nc2ccnc(-c3c[nH]c4ncccc34)n2)(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C19H20F3N7O3S/c1-2-33(31,32)29-10-18(11-29,17(30)26-9-19(20,21)22)28-14-5-7-24-16(27-14)13-8-25-15-12(13)4-3-6-23-15/h3-8H,2,9-11H2,1H3,(H,23,25)(H,26,30)(H,24,27,28)
InChIKeyXASRXFHCOKYMBW-UHFFFAOYSA-N
XLogP1.51
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?
The IUPAC name of 1-ethylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide (CID 134224928) is 1-ethylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide is CCS(=O)(=O)N1CC(Nc2ccnc(-c3c[nH]c4ncccc34)n2)(C(=O)NCC(F)(F)F)C1.
What is the InChIKey of 1-ethylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?
The InChIKey is XASRXFHCOKYMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O3S/c1-2-33(31,32)29-10-18(11-29,17(30)26-9-19(20,21)22)28-14-5-7-24-16(27-14)13-8-25-15-12(13)4-3-6-23-15/h3-8H,2,9-11H2,1H3,(H,23,25)(H,26,30)(H,24,27,28).
What are the key properties of 1-ethylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?
1-ethylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide has a molecular weight of 483.48 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide is sourced from PubChem (CID 134224928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).