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

C19H19ClN6OS — CID 54674995

IUPAC3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol
SMILESCN1CCC(O)(c2ncc(-c3c(Cl)cnc4[nH]c(-c5cnn(C)c5)cc34)s2)C1
InChIInChI=1S/C19H19ClN6OS/c1-25-4-3-19(27,10-25)18-22-8-15(28-18)16-12-5-14(11-6-23-26(2)9-11)24-17(12)21-7-13(16)20/h5-9,27H,3-4,10H2,1-2H3,(H,21,24)
InChIKeySRBIKXWOHXILNZ-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.26
Rot. Bonds3

About 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-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-methylpyrrolidin-3-ol (PubChem CID 54674995) has the molecular formula C19H19ClN6OS and a molecular weight of 414.92 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-methylpyrrolidin-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-methylpyrrolidin-3-ol
PubChem CID54674995
Molecular FormulaC19H19ClN6OS
Molecular Weight414.92 g/mol
Exact Mass414.10
IUPAC Name3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol
SMILESCN1CCC(O)(c2ncc(-c3c(Cl)cnc4[nH]c(-c5cnn(C)c5)cc34)s2)C1
InChIInChI=1S/C19H19ClN6OS/c1-25-4-3-19(27,10-25)18-22-8-15(28-18)16-12-5-14(11-6-23-26(2)9-11)24-17(12)21-7-13(16)20/h5-9,27H,3-4,10H2,1-2H3,(H,21,24)
InChIKeySRBIKXWOHXILNZ-UHFFFAOYSA-N
XLogP3.26
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.26
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-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-3-ol (CID 54674995) is 3-[5-[5-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-3-ol is CN1CCC(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-methylpyrrolidin-3-ol?
The InChIKey is SRBIKXWOHXILNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6OS/c1-25-4-3-19(27,10-25)18-22-8-15(28-18)16-12-5-14(11-6-23-26(2)9-11)24-17(12)21-7-13(16)20/h5-9,27H,3-4,10H2,1-2H3,(H,21,24).
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-methylpyrrolidin-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-methylpyrrolidin-3-ol has a molecular weight of 414.92 g/mol, XLogP of 3.26, 3 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-methylpyrrolidin-3-ol is sourced from PubChem (CID 54674995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).