1-[5-[5-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C22H23ClN6OS — CID 54672777

IUPAC1-[5-[5-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESOC1(c2ncc(-c3c(Cl)cnc4[nH]c(-c5cnn(C6CCNCC6)c5)cc34)s2)CCC1
InChIInChI=1S/C22H23ClN6OS/c23-16-10-25-20-15(19(16)18-11-26-21(31-18)22(30)4-1-5-22)8-17(28-20)13-9-27-29(12-13)14-2-6-24-7-3-14/h8-12,14,24,30H,1-7H2,(H,25,28)
InChIKeyMYXGPQKVDPXLGG-UHFFFAOYSA-N
MW454.99 g/mol
LogP4.50
Rot. Bonds4

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

1-[5-[5-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 54672777) has the molecular formula C22H23ClN6OS and a molecular weight of 454.99 g/mol. Its IUPAC name is 1-[5-[5-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-[5-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
PubChem CID54672777
Molecular FormulaC22H23ClN6OS
Molecular Weight454.99 g/mol
Exact Mass454.13
IUPAC Name1-[5-[5-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESOC1(c2ncc(-c3c(Cl)cnc4[nH]c(-c5cnn(C6CCNCC6)c5)cc34)s2)CCC1
InChIInChI=1S/C22H23ClN6OS/c23-16-10-25-20-15(19(16)18-11-26-21(31-18)22(30)4-1-5-22)8-17(28-20)13-9-27-29(12-13)14-2-6-24-7-3-14/h8-12,14,24,30H,1-7H2,(H,25,28)
InChIKeyMYXGPQKVDPXLGG-UHFFFAOYSA-N
XLogP4.50
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.99
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The IUPAC name of 1-[5-[5-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 54672777) is 1-[5-[5-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[5-[5-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[5-[5-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is OC1(c2ncc(-c3c(Cl)cnc4[nH]c(-c5cnn(C6CCNCC6)c5)cc34)s2)CCC1.
What is the InChIKey of 1-[5-[5-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The InChIKey is MYXGPQKVDPXLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6OS/c23-16-10-25-20-15(19(16)18-11-26-21(31-18)22(30)4-1-5-22)8-17(28-20)13-9-27-29(12-13)14-2-6-24-7-3-14/h8-12,14,24,30H,1-7H2,(H,25,28).
What are the key properties of 1-[5-[5-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
1-[5-[5-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 454.99 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 54672777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).