N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C48H53F5N10O5 — CID 87790553

About N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 87790553) has the molecular formula C48H53F5N10O5 and a molecular weight of 945.01 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 87790553
• Molecular Formula: C48H53F5N10O5
• Molecular Weight: 945.01 g/mol
• Exact Mass: 944.41
• IUPAC Name: N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CCn1ncc2c(NC3CCC(=O)CC3)c(C(=O)NC(C)c3ccc(C(F)(F)F)cc3)cnc21.CCn1ncc2c(NC3CCC(=O)CC3)c(C(=O)NC(C)c3ccc(OC(F)F)cc3)cnc21
• InChI: InChI=1S/C24H26F3N5O2.C24H27F2N5O3/c1-3-32-22-19(13-29-32)21(31-17-8-10-18(33)11-9-17)20(12-28-22)23(34)30-14(2)15-4-6-16(7-5-15)24(25,26)27;1-3-31-22-19(13-28-31)21(30-16-6-8-17(32)9-7-16)20(12-27-22)23(33)29-14(2)15-4-10-18(11-5-15)34-24(25)26/h4-7,12-14,17H,3,8-11H2,1-2H3,(H,28,31)(H,30,34);4-5,10-14,16,24H,3,6-9H2,1-2H3,(H,27,30)(H,29,33)
• InChIKey: AVSISBMXYYMZRQ-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 187.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.01
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 87790553) is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCC(=O)CC3)c(C(=O)NC(C)c3ccc(C(F)(F)F)cc3)cnc21.CCn1ncc2c(NC3CCC(=O)CC3)c(C(=O)NC(C)c3ccc(OC(F)F)cc3)cnc21.

What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is AVSISBMXYYMZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2.C24H27F2N5O3/c1-3-32-22-19(13-29-32)21(31-17-8-10-18(33)11-9-17)20(12-28-22)23(34)30-14(2)15-4-6-16(7-5-15)24(25,26)27;1-3-31-22-19(13-28-31)21(30-16-6-8-17(32)9-7-16)20(12-27-22)23(33)29-14(2)15-4-10-18(11-5-15)34-24(25)26/h4-7,12-14,17H,3,8-11H2,1-2H3,(H,28,31)(H,30,34);4-5,10-14,16,24H,3,6-9H2,1-2H3,(H,27,30)(H,29,33).

What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 945.01 g/mol, XLogP of 9.35, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 87790553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).