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

C29H33F6N7O4 — CID 11599954

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(2-methoxyacetyl)amino]pyrimidin-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-[5-[(2-methoxyacetyl)amino]pyrimidin-2-yl]amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate (PubChem CID 11599954) has the molecular formula C29H33F6N7O4 and a molecular weight of 657.62 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(2-methoxyacetyl)amino]pyrimidin-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-[5-[(2-methoxyacetyl)amino]pyrimidin-2-yl]amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate
• PubChem CID: 11599954
• Molecular Formula: C29H33F6N7O4
• Molecular Weight: 657.62 g/mol
• Exact Mass: 657.25
• IUPAC Name: ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(2-methoxyacetyl)amino]pyrimidin-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)c2ncc(NC(=O)COC)cn2)CC1CC
• InChI: InChI=1S/C29H33F6N7O4/c1-6-21-11-22(24-16(3)39-40(4)25(24)42(21)27(44)46-7-2)41(26-36-12-20(13-37-26)38-23(43)15-45-5)14-17-8-18(28(30,31)32)10-19(9-17)29(33,34)35/h8-10,12-13,21-22H,6-7,11,14-15H2,1-5H3,(H,38,43)
• InChIKey: VKMIGGZBRIXFEH-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.62
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(2-methoxyacetyl)amino]pyrimidin-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-[5-[(2-methoxyacetyl)amino]pyrimidin-2-yl]amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate (CID 11599954) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(2-methoxyacetyl)amino]pyrimidin-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-[5-[(2-methoxyacetyl)amino]pyrimidin-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-[5-[(2-methoxyacetyl)amino]pyrimidin-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)c2ncc(NC(=O)COC)cn2)CC1CC.

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

The InChIKey is VKMIGGZBRIXFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6N7O4/c1-6-21-11-22(24-16(3)39-40(4)25(24)42(21)27(44)46-7-2)41(26-36-12-20(13-37-26)38-23(43)15-45-5)14-17-8-18(28(30,31)32)10-19(9-17)29(33,34)35/h8-10,12-13,21-22H,6-7,11,14-15H2,1-5H3,(H,38,43).

What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(2-methoxyacetyl)amino]pyrimidin-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-[5-[(2-methoxyacetyl)amino]pyrimidin-2-yl]amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate has a molecular weight of 657.62 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(2-methoxyacetyl)amino]pyrimidin-2-yl]amino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate is sourced from PubChem (CID 11599954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).