3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide

C18H17F4N7O3S — CID 134224886

IUPAC3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(Nc2nc(-c3c[nH]c4ncccc34)ncc2F)(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C18H17F4N7O3S/c1-33(31,32)29-8-17(9-29,16(30)26-7-18(20,21)22)28-15-12(19)6-25-14(27-15)11-5-24-13-10(11)3-2-4-23-13/h2-6H,7-9H2,1H3,(H,23,24)(H,26,30)(H,25,27,28)
InChIKeyGRMJVCSWLWGNSX-UHFFFAOYSA-N
MW487.44 g/mol
LogP1.26
Rot. Bonds6

About 3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide

3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide (PubChem CID 134224886) has the molecular formula C18H17F4N7O3S and a molecular weight of 487.44 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
PubChem CID134224886
Molecular FormulaC18H17F4N7O3S
Molecular Weight487.44 g/mol
Exact Mass487.10
IUPAC Name3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(Nc2nc(-c3c[nH]c4ncccc34)ncc2F)(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C18H17F4N7O3S/c1-33(31,32)29-8-17(9-29,16(30)26-7-18(20,21)22)28-15-12(19)6-25-14(27-15)11-5-24-13-10(11)3-2-4-23-13/h2-6H,7-9H2,1H3,(H,23,24)(H,26,30)(H,25,27,28)
InChIKeyGRMJVCSWLWGNSX-UHFFFAOYSA-N
XLogP1.26
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?
The IUPAC name of 3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide (CID 134224886) is 3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide.
What is the SMILES notation for 3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?
The canonical SMILES for 3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide is CS(=O)(=O)N1CC(Nc2nc(-c3c[nH]c4ncccc34)ncc2F)(C(=O)NCC(F)(F)F)C1.
What is the InChIKey of 3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?
The InChIKey is GRMJVCSWLWGNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N7O3S/c1-33(31,32)29-8-17(9-29,16(30)26-7-18(20,21)22)28-15-12(19)6-25-14(27-15)11-5-24-13-10(11)3-2-4-23-13/h2-6H,7-9H2,1H3,(H,23,24)(H,26,30)(H,25,27,28).
What are the key properties of 3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?
3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide has a molecular weight of 487.44 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfonyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide is sourced from PubChem (CID 134224886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).