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

C21H21FN6O2S — CID 155221758

IUPAC(3-fluorocyclobutyl) 4-[3-cyano-2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCc1nc(-c2[nH]c3nccc(N4CCN(C(=O)OC5CC(F)C5)CC4)c3c2C#N)cs1
InChIInChI=1S/C21H21FN6O2S/c1-12-25-16(11-31-12)19-15(10-23)18-17(2-3-24-20(18)26-19)27-4-6-28(7-5-27)21(29)30-14-8-13(22)9-14/h2-3,11,13-14H,4-9H2,1H3,(H,24,26)
InChIKeyGHCPJLRWUHPVBZ-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.63
Rot. Bonds3

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

(3-fluorocyclobutyl) 4-[3-cyano-2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 155221758) has the molecular formula C21H21FN6O2S and a molecular weight of 440.50 g/mol. Its IUPAC name is (3-fluorocyclobutyl) 4-[3-cyano-2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(3-fluorocyclobutyl) 4-[3-cyano-2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID155221758
Molecular FormulaC21H21FN6O2S
Molecular Weight440.50 g/mol
Exact Mass440.14
IUPAC Name(3-fluorocyclobutyl) 4-[3-cyano-2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCc1nc(-c2[nH]c3nccc(N4CCN(C(=O)OC5CC(F)C5)CC4)c3c2C#N)cs1
InChIInChI=1S/C21H21FN6O2S/c1-12-25-16(11-31-12)19-15(10-23)18-17(2-3-24-20(18)26-19)27-4-6-28(7-5-27)21(29)30-14-8-13(22)9-14/h2-3,11,13-14H,4-9H2,1H3,(H,24,26)
InChIKeyGHCPJLRWUHPVBZ-UHFFFAOYSA-N
XLogP3.63
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3-fluorocyclobutyl) 4-[3-cyano-2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-fluorocyclobutyl) 4-[3-cyano-2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of (3-fluorocyclobutyl) 4-[3-cyano-2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 155221758) is (3-fluorocyclobutyl) 4-[3-cyano-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 (3-fluorocyclobutyl) 4-[3-cyano-2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for (3-fluorocyclobutyl) 4-[3-cyano-2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is Cc1nc(-c2[nH]c3nccc(N4CCN(C(=O)OC5CC(F)C5)CC4)c3c2C#N)cs1.
What is the InChIKey of (3-fluorocyclobutyl) 4-[3-cyano-2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is GHCPJLRWUHPVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2S/c1-12-25-16(11-31-12)19-15(10-23)18-17(2-3-24-20(18)26-19)27-4-6-28(7-5-27)21(29)30-14-8-13(22)9-14/h2-3,11,13-14H,4-9H2,1H3,(H,24,26).
What are the key properties of (3-fluorocyclobutyl) 4-[3-cyano-2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
(3-fluorocyclobutyl) 4-[3-cyano-2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorocyclobutyl) 4-[3-cyano-2-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155221758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).