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

C19H18F4N6OS — CID 138707969

IUPAC4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncccc34)ncc2F)CCSCC1
InChIInChI=1S/C19H18F4N6OS/c20-13-9-26-15(12-8-25-14-11(12)2-1-5-24-14)28-16(13)29-18(3-6-31-7-4-18)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)
InChIKeyTWUNUWYBCDBODH-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.52
Rot. Bonds5

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

4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide (PubChem CID 138707969) has the molecular formula C19H18F4N6OS and a molecular weight of 454.45 g/mol. Its IUPAC name is 4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-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]-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide
PubChem CID138707969
Molecular FormulaC19H18F4N6OS
Molecular Weight454.45 g/mol
Exact Mass454.12
IUPAC Name4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncccc34)ncc2F)CCSCC1
InChIInChI=1S/C19H18F4N6OS/c20-13-9-26-15(12-8-25-14-11(12)2-1-5-24-14)28-16(13)29-18(3-6-31-7-4-18)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)
InChIKeyTWUNUWYBCDBODH-UHFFFAOYSA-N
XLogP3.52
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]-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]-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide (CID 138707969) is 4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-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]-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]-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide is O=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncccc34)ncc2F)CCSCC1.
What is the InChIKey of 4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide?
The InChIKey is TWUNUWYBCDBODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N6OS/c20-13-9-26-15(12-8-25-14-11(12)2-1-5-24-14)28-16(13)29-18(3-6-31-7-4-18)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]-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide?
4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide is sourced from PubChem (CID 138707969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).