2-[[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]phenyl]methylamino]acetic acid

C29H36ClN5O5S — CID 70294043

About 2-[[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]phenyl]methylamino]acetic acid

2-[[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]phenyl]methylamino]acetic acid (PubChem CID 70294043) has the molecular formula C29H36ClN5O5S and a molecular weight of 602.16 g/mol. Its IUPAC name is 2-[[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]phenyl]methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]phenyl]methylamino]acetic acid
• PubChem CID: 70294043
• Molecular Formula: C29H36ClN5O5S
• Molecular Weight: 602.16 g/mol
• Exact Mass: 601.21
• IUPAC Name: 2-[[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]phenyl]methylamino]acetic acid
• SMILES: CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(-c4cccc(CNCC(=O)O)c4)c3)nn2CCCN2CCOCC2)C1
• InChI: InChI=1S/C29H36ClN5O5S/c1-41(38,39)34-11-8-27-25(20-34)29(32-35(27)10-3-9-33-12-14-40-15-13-33)23-6-7-26(30)24(17-23)22-5-2-4-21(16-22)18-31-19-28(36)37/h2,4-7,16-17,31H,3,8-15,18-20H2,1H3,(H,36,37)
• InChIKey: XQRYVDKZRKGFBU-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.16
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]phenyl]methylamino]acetic acid?

The IUPAC name of 2-[[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]phenyl]methylamino]acetic acid (CID 70294043) is 2-[[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]phenyl]methylamino]acetic acid.

What is the SMILES notation for 2-[[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]phenyl]methylamino]acetic acid?

The canonical SMILES for 2-[[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]phenyl]methylamino]acetic acid is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(-c4cccc(CNCC(=O)O)c4)c3)nn2CCCN2CCOCC2)C1.

What is the InChIKey of 2-[[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]phenyl]methylamino]acetic acid?

The InChIKey is XQRYVDKZRKGFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O5S/c1-41(38,39)34-11-8-27-25(20-34)29(32-35(27)10-3-9-33-12-14-40-15-13-33)23-6-7-26(30)24(17-23)22-5-2-4-21(16-22)18-31-19-28(36)37/h2,4-7,16-17,31H,3,8-15,18-20H2,1H3,(H,36,37).

What are the key properties of 2-[[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]phenyl]methylamino]acetic acid?

2-[[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]phenyl]methylamino]acetic acid has a molecular weight of 602.16 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 70294043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).