2,2-difluoroethyl 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C18H19F2N5O2S — CID 138570479

IUPAC2,2-difluoroethyl 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCc1nc(-c2cc3c(N4CCN(C(=O)OCC(F)F)CC4)ccnc3[nH]2)cs1
InChIInChI=1S/C18H19F2N5O2S/c1-11-22-14(10-28-11)13-8-12-15(2-3-21-17(12)23-13)24-4-6-25(7-5-24)18(26)27-9-16(19)20/h2-3,8,10,16H,4-7,9H2,1H3,(H,21,23)
InChIKeyGLEPHWUODHPJLR-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.52
Rot. Bonds4

About 2,2-difluoroethyl 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

2,2-difluoroethyl 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 138570479) has the molecular formula C18H19F2N5O2S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID138570479
Molecular FormulaC18H19F2N5O2S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name2,2-difluoroethyl 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCc1nc(-c2cc3c(N4CCN(C(=O)OCC(F)F)CC4)ccnc3[nH]2)cs1
InChIInChI=1S/C18H19F2N5O2S/c1-11-22-14(10-28-11)13-8-12-15(2-3-21-17(12)23-13)24-4-6-25(7-5-24)18(26)27-9-16(19)20/h2-3,8,10,16H,4-7,9H2,1H3,(H,21,23)
InChIKeyGLEPHWUODHPJLR-UHFFFAOYSA-N
XLogP3.52
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 138570479) is 2,2-difluoroethyl 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is Cc1nc(-c2cc3c(N4CCN(C(=O)OCC(F)F)CC4)ccnc3[nH]2)cs1.
What is the InChIKey of 2,2-difluoroethyl 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is GLEPHWUODHPJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O2S/c1-11-22-14(10-28-11)13-8-12-15(2-3-21-17(12)23-13)24-4-6-25(7-5-24)18(26)27-9-16(19)20/h2-3,8,10,16H,4-7,9H2,1H3,(H,21,23).
What are the key properties of 2,2-difluoroethyl 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
2,2-difluoroethyl 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-[2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138570479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).