2-[2-chloro-4-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]propan-2-ol

C29H32ClN5O — CID 166137844

About 2-[2-chloro-4-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]propan-2-ol

2-[2-chloro-4-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]propan-2-ol (PubChem CID 166137844) has the molecular formula C29H32ClN5O and a molecular weight of 502.06 g/mol. Its IUPAC name is 2-[2-chloro-4-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]propan-2-ol
• PubChem CID: 166137844
• Molecular Formula: C29H32ClN5O
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.23
• IUPAC Name: 2-[2-chloro-4-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]propan-2-ol
• SMILES: CC(C)(O)c1ccc(-c2[nH]nc3ncc(-c4ccc5c(n4)CCC(N4CCCC4)CC5)cc23)cc1Cl
• InChI: InChI=1S/C29H32ClN5O/c1-29(2,36)23-10-6-19(16-24(23)30)27-22-15-20(17-31-28(22)34-33-27)26-11-7-18-5-8-21(9-12-25(18)32-26)35-13-3-4-14-35/h6-7,10-11,15-17,21,36H,3-5,8-9,12-14H2,1-2H3,(H,31,33,34)
• InChIKey: JWYKCCCHVJOKIO-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]propan-2-ol?

The IUPAC name of 2-[2-chloro-4-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]propan-2-ol (CID 166137844) is 2-[2-chloro-4-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]propan-2-ol.

What is the SMILES notation for 2-[2-chloro-4-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]propan-2-ol?

The canonical SMILES for 2-[2-chloro-4-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2[nH]nc3ncc(-c4ccc5c(n4)CCC(N4CCCC4)CC5)cc23)cc1Cl.

What is the InChIKey of 2-[2-chloro-4-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]propan-2-ol?

The InChIKey is JWYKCCCHVJOKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O/c1-29(2,36)23-10-6-19(16-24(23)30)27-22-15-20(17-31-28(22)34-33-27)26-11-7-18-5-8-21(9-12-25(18)32-26)35-13-3-4-14-35/h6-7,10-11,15-17,21,36H,3-5,8-9,12-14H2,1-2H3,(H,31,33,34).

What are the key properties of 2-[2-chloro-4-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]propan-2-ol?

2-[2-chloro-4-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]propan-2-ol has a molecular weight of 502.06 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]propan-2-ol is sourced from PubChem (CID 166137844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).