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

C19H19F3N6OS — CID 138708351

IUPAC4-[[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(Nc2ccnc(-c3c[nH]c4ncccc34)n2)CCSCC1
InChIInChI=1S/C19H19F3N6OS/c20-19(21,22)11-26-17(29)18(4-8-30-9-5-18)28-14-3-7-24-16(27-14)13-10-25-15-12(13)2-1-6-23-15/h1-3,6-7,10H,4-5,8-9,11H2,(H,23,25)(H,26,29)(H,24,27,28)
InChIKeyZPGLXEGQYJAZDS-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.38
Rot. Bonds5

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

4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide (PubChem CID 138708351) has the molecular formula C19H19F3N6OS and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-[[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-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide
PubChem CID138708351
Molecular FormulaC19H19F3N6OS
Molecular Weight436.46 g/mol
Exact Mass436.13
IUPAC Name4-[[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(Nc2ccnc(-c3c[nH]c4ncccc34)n2)CCSCC1
InChIInChI=1S/C19H19F3N6OS/c20-19(21,22)11-26-17(29)18(4-8-30-9-5-18)28-14-3-7-24-16(27-14)13-10-25-15-12(13)2-1-6-23-15/h1-3,6-7,10H,4-5,8-9,11H2,(H,23,25)(H,26,29)(H,24,27,28)
InChIKeyZPGLXEGQYJAZDS-UHFFFAOYSA-N
XLogP3.38
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[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-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide (CID 138708351) is 4-[[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-[[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-[[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(Nc2ccnc(-c3c[nH]c4ncccc34)n2)CCSCC1.
What is the InChIKey of 4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide?
The InChIKey is ZPGLXEGQYJAZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6OS/c20-19(21,22)11-26-17(29)18(4-8-30-9-5-18)28-14-3-7-24-16(27-14)13-10-25-15-12(13)2-1-6-23-15/h1-3,6-7,10H,4-5,8-9,11H2,(H,23,25)(H,26,29)(H,24,27,28).
What are the key properties of 4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)thiane-4-carboxamide?
4-[[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 436.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[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 138708351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).