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

C19H18F4N6O3S — CID 134224903

IUPAC4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncccc34)ncc2F)CCS(=O)(=O)CC1
InChIInChI=1S/C19H18F4N6O3S/c20-13-9-26-15(12-8-25-14-11(12)2-1-5-24-14)28-16(13)29-18(3-6-33(31,32)7-4-18)17(30)27-10-19(21,22)23/h1-2,5,8-9H,3-4,6-7,10H2,(H,24,25)(H,27,30)(H,26,28,29)
InChIKeyRWGZJOHLPWHLAS-UHFFFAOYSA-N
MW486.45 g/mol
LogP2.20
Rot. Bonds5

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

4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide (PubChem CID 134224903) has the molecular formula C19H18F4N6O3S and a molecular weight of 486.45 g/mol. Its IUPAC name is 4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide.

Molecular Properties

Compound Name4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide
PubChem CID134224903
Molecular FormulaC19H18F4N6O3S
Molecular Weight486.45 g/mol
Exact Mass486.11
IUPAC Name4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncccc34)ncc2F)CCS(=O)(=O)CC1
InChIInChI=1S/C19H18F4N6O3S/c20-13-9-26-15(12-8-25-14-11(12)2-1-5-24-14)28-16(13)29-18(3-6-33(31,32)7-4-18)17(30)27-10-19(21,22)23/h1-2,5,8-9H,3-4,6-7,10H2,(H,24,25)(H,27,30)(H,26,28,29)
InChIKeyRWGZJOHLPWHLAS-UHFFFAOYSA-N
XLogP2.20
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide?
The IUPAC name of 4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide (CID 134224903) is 4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide.
What is the SMILES notation for 4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide?
The canonical SMILES for 4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide is O=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncccc34)ncc2F)CCS(=O)(=O)CC1.
What is the InChIKey of 4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide?
The InChIKey is RWGZJOHLPWHLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N6O3S/c20-13-9-26-15(12-8-25-14-11(12)2-1-5-24-14)28-16(13)29-18(3-6-33(31,32)7-4-18)17(30)27-10-19(21,22)23/h1-2,5,8-9H,3-4,6-7,10H2,(H,24,25)(H,27,30)(H,26,28,29).
What are the key properties of 4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide?
4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide is sourced from PubChem (CID 134224903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).