4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C35H34Cl2F3N7O5 — CID 135257992

About 4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid

4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 135257992) has the molecular formula C35H34Cl2F3N7O5 and a molecular weight of 760.60 g/mol. Its IUPAC name is 4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• PubChem CID: 135257992
• Molecular Formula: C35H34Cl2F3N7O5
• Molecular Weight: 760.60 g/mol
• Exact Mass: 759.20
• IUPAC Name: 4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• SMILES: Cc1nn(CC2CCOC(c3cc(NC(=O)c4cnc5c(c(C)nn5CC5CCOCC5)c4Cl)ccc3C(F)(F)F)C2)c2ncc(C(=O)O)c(Cl)c12
• InChI: InChI=1S/C35H34Cl2F3N7O5/c1-17-27-29(36)23(13-41-31(27)46(44-17)15-19-5-8-51-9-6-19)33(48)43-21-3-4-25(35(38,39)40)22(12-21)26-11-20(7-10-52-26)16-47-32-28(18(2)45-47)30(37)24(14-42-32)34(49)50/h3-4,12-14,19-20,26H,5-11,15-16H2,1-2H3,(H,43,48)(H,49,50)
• InChIKey: IKMKZIFEBXRLTO-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 146.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.60
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid?

The IUPAC name of 4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 135257992) is 4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid?

The canonical SMILES for 4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid is Cc1nn(CC2CCOC(c3cc(NC(=O)c4cnc5c(c(C)nn5CC5CCOCC5)c4Cl)ccc3C(F)(F)F)C2)c2ncc(C(=O)O)c(Cl)c12.

What is the InChIKey of 4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid?

The InChIKey is IKMKZIFEBXRLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl2F3N7O5/c1-17-27-29(36)23(13-41-31(27)46(44-17)15-19-5-8-51-9-6-19)33(48)43-21-3-4-25(35(38,39)40)22(12-21)26-11-20(7-10-52-26)16-47-32-28(18(2)45-47)30(37)24(14-42-32)34(49)50/h3-4,12-14,19-20,26H,5-11,15-16H2,1-2H3,(H,43,48)(H,49,50).

What are the key properties of 4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid?

4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 760.60 g/mol, XLogP of 7.66, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 135257992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).