ethyl 1-(3-bromophenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

C27H30BrN5O3 — CID 126743805

IUPACethyl 1-(3-bromophenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N(C)CCOC)nc2)c2c(C(C)C)nn(-c3cccc(Br)c3)c2n1
InChIInChI=1S/C27H30BrN5O3/c1-6-36-27(34)22-15-21(18-10-11-23(29-16-18)32(4)12-13-35-5)24-25(17(2)3)31-33(26(24)30-22)20-9-7-8-19(28)14-20/h7-11,14-17H,6,12-13H2,1-5H3
InChIKeySWKABBQWFNGLJT-UHFFFAOYSA-N
MW552.47 g/mol
LogP5.63
Rot. Bonds9

About ethyl 1-(3-bromophenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 1-(3-bromophenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126743805) has the molecular formula C27H30BrN5O3 and a molecular weight of 552.47 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126743805
Molecular FormulaC27H30BrN5O3
Molecular Weight552.47 g/mol
Exact Mass551.15
IUPAC Nameethyl 1-(3-bromophenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N(C)CCOC)nc2)c2c(C(C)C)nn(-c3cccc(Br)c3)c2n1
InChIInChI=1S/C27H30BrN5O3/c1-6-36-27(34)22-15-21(18-10-11-23(29-16-18)32(4)12-13-35-5)24-25(17(2)3)31-33(26(24)30-22)20-9-7-8-19(28)14-20/h7-11,14-17H,6,12-13H2,1-5H3
InChIKeySWKABBQWFNGLJT-UHFFFAOYSA-N
XLogP5.63
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.47
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126743805) is ethyl 1-(3-bromophenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(N(C)CCOC)nc2)c2c(C(C)C)nn(-c3cccc(Br)c3)c2n1.
What is the InChIKey of ethyl 1-(3-bromophenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is SWKABBQWFNGLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN5O3/c1-6-36-27(34)22-15-21(18-10-11-23(29-16-18)32(4)12-13-35-5)24-25(17(2)3)31-33(26(24)30-22)20-9-7-8-19(28)14-20/h7-11,14-17H,6,12-13H2,1-5H3.
What are the key properties of ethyl 1-(3-bromophenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 1-(3-bromophenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 552.47 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromophenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126743805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).