ethyl 4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate

C29H31F3N6O3 — CID 126743677

IUPACethyl 4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(N(C)C3CCOCC3)nc2)c2c(C(C)C)nn(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C29H31F3N6O3/c1-5-41-27(39)23-14-22(18-15-33-28(34-16-18)37(4)20-9-11-40-12-10-20)24-25(17(2)3)36-38(26(24)35-23)21-8-6-7-19(13-21)29(30,31)32/h6-8,13-17,20H,5,9-12H2,1-4H3
InChIKeyPCIHATLWQMFGCX-UHFFFAOYSA-N
MW568.60 g/mol
LogP5.81
Rot. Bonds7

About ethyl 4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126743677) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is ethyl 4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126743677
Molecular FormulaC29H31F3N6O3
Molecular Weight568.60 g/mol
Exact Mass568.24
IUPAC Nameethyl 4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(N(C)C3CCOCC3)nc2)c2c(C(C)C)nn(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C29H31F3N6O3/c1-5-41-27(39)23-14-22(18-15-33-28(34-16-18)37(4)20-9-11-40-12-10-20)24-25(17(2)3)36-38(26(24)35-23)21-8-6-7-19(13-21)29(30,31)32/h6-8,13-17,20H,5,9-12H2,1-4H3
InChIKeyPCIHATLWQMFGCX-UHFFFAOYSA-N
XLogP5.81
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126743677) is ethyl 4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2cnc(N(C)C3CCOCC3)nc2)c2c(C(C)C)nn(-c3cccc(C(F)(F)F)c3)c2n1.
What is the InChIKey of ethyl 4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is PCIHATLWQMFGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-5-41-27(39)23-14-22(18-15-33-28(34-16-18)37(4)20-9-11-40-12-10-20)24-25(17(2)3)36-38(26(24)35-23)21-8-6-7-19(13-21)29(30,31)32/h6-8,13-17,20H,5,9-12H2,1-4H3.
What are the key properties of ethyl 4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 568.60 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126743677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).