ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate

C26H29F6N5O2S — CID 11570633

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate (PubChem CID 11570633) has the molecular formula C26H29F6N5O2S and a molecular weight of 589.61 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate
• PubChem CID: 11570633
• Molecular Formula: C26H29F6N5O2S
• Molecular Weight: 589.61 g/mol
• Exact Mass: 589.19
• IUPAC Name: ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate
• SMILES: CCOC(=O)N1c2c(c(C)nn2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(C)cs2)CC1CC
• InChI: InChI=1S/C26H29F6N5O2S/c1-6-19-11-20(21-15(4)34-35(5)22(21)37(19)24(38)39-7-2)36(23-33-14(3)13-40-23)12-16-8-17(25(27,28)29)10-18(9-16)26(30,31)32/h8-10,13,19-20H,6-7,11-12H2,1-5H3
• InChIKey: PKZCWSNSQIVVKO-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate?

The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate (CID 11570633) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate.

What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate?

The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate is CCOC(=O)N1c2c(c(C)nn2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(C)cs2)CC1CC.

What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate?

The InChIKey is PKZCWSNSQIVVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N5O2S/c1-6-19-11-20(21-15(4)34-35(5)22(21)37(19)24(38)39-7-2)36(23-33-14(3)13-40-23)12-16-8-17(25(27,28)29)10-18(9-16)26(30,31)32/h8-10,13,19-20H,6-7,11-12H2,1-5H3.

What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate?

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate has a molecular weight of 589.61 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate is sourced from PubChem (CID 11570633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).