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

C34H41N5O3 — CID 126741369

IUPACethyl 4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N(C)C3CCOCC3)cc2)c2c(C(C)C)nn(-c3cccc(N4CCCC4)c3)c2n1
InChIInChI=1S/C34H41N5O3/c1-5-42-34(40)30-22-29(24-11-13-25(14-12-24)37(4)26-15-19-41-20-16-26)31-32(23(2)3)36-39(33(31)35-30)28-10-8-9-27(21-28)38-17-6-7-18-38/h8-14,21-23,26H,5-7,15-20H2,1-4H3
InChIKeyGGPITLFPDGDPNV-UHFFFAOYSA-N
MW567.73 g/mol
LogP6.60
Rot. Bonds8

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

ethyl 4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741369) has the molecular formula C34H41N5O3 and a molecular weight of 567.73 g/mol. Its IUPAC name is ethyl 4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741369
Molecular FormulaC34H41N5O3
Molecular Weight567.73 g/mol
Exact Mass567.32
IUPAC Nameethyl 4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N(C)C3CCOCC3)cc2)c2c(C(C)C)nn(-c3cccc(N4CCCC4)c3)c2n1
InChIInChI=1S/C34H41N5O3/c1-5-42-34(40)30-22-29(24-11-13-25(14-12-24)37(4)26-15-19-41-20-16-26)31-32(23(2)3)36-39(33(31)35-30)28-10-8-9-27(21-28)38-17-6-7-18-38/h8-14,21-23,26H,5-7,15-20H2,1-4H3
InChIKeyGGPITLFPDGDPNV-UHFFFAOYSA-N
XLogP6.60
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741369) is ethyl 4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(N(C)C3CCOCC3)cc2)c2c(C(C)C)nn(-c3cccc(N4CCCC4)c3)c2n1.
What is the InChIKey of ethyl 4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is GGPITLFPDGDPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O3/c1-5-42-34(40)30-22-29(24-11-13-25(14-12-24)37(4)26-15-19-41-20-16-26)31-32(23(2)3)36-39(33(31)35-30)28-10-8-9-27(21-28)38-17-6-7-18-38/h8-14,21-23,26H,5-7,15-20H2,1-4H3.
What are the key properties of ethyl 4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 567.73 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[methyl(oxan-4-yl)amino]phenyl]-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).