3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol

C20H21ClN6OS — CID 54674221

IUPAC3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol
SMILESCCN1CCC(O)(c2ncc(-c3c(Cl)cnc4[nH]c(-c5cnn(C)c5)cc34)s2)C1
InChIInChI=1S/C20H21ClN6OS/c1-3-27-5-4-20(28,11-27)19-23-9-16(29-19)17-13-6-15(12-7-24-26(2)10-12)25-18(13)22-8-14(17)21/h6-10,28H,3-5,11H2,1-2H3,(H,22,25)
InChIKeyOCDBKUAWDQNHEI-UHFFFAOYSA-N
MW428.95 g/mol
LogP3.65
Rot. Bonds4

About 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol

3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol (PubChem CID 54674221) has the molecular formula C20H21ClN6OS and a molecular weight of 428.95 g/mol. Its IUPAC name is 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol.

Molecular Properties

Compound Name3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol
PubChem CID54674221
Molecular FormulaC20H21ClN6OS
Molecular Weight428.95 g/mol
Exact Mass428.12
IUPAC Name3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol
SMILESCCN1CCC(O)(c2ncc(-c3c(Cl)cnc4[nH]c(-c5cnn(C)c5)cc34)s2)C1
InChIInChI=1S/C20H21ClN6OS/c1-3-27-5-4-20(28,11-27)19-23-9-16(29-19)17-13-6-15(12-7-24-26(2)10-12)25-18(13)22-8-14(17)21/h6-10,28H,3-5,11H2,1-2H3,(H,22,25)
InChIKeyOCDBKUAWDQNHEI-UHFFFAOYSA-N
XLogP3.65
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol?
The IUPAC name of 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol (CID 54674221) is 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol.
What is the SMILES notation for 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol?
The canonical SMILES for 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol is CCN1CCC(O)(c2ncc(-c3c(Cl)cnc4[nH]c(-c5cnn(C)c5)cc34)s2)C1.
What is the InChIKey of 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol?
The InChIKey is OCDBKUAWDQNHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6OS/c1-3-27-5-4-20(28,11-27)19-23-9-16(29-19)17-13-6-15(12-7-24-26(2)10-12)25-18(13)22-8-14(17)21/h6-10,28H,3-5,11H2,1-2H3,(H,22,25).
What are the key properties of 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol?
3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol has a molecular weight of 428.95 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-ethylpyrrolidin-3-ol is sourced from PubChem (CID 54674221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).