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

C29H32FN5O3 — CID 126742843

IUPACethyl 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-propan-2-ylpyrazolo[3,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1nc2c(cnn2-c2cccc(F)c2)c(-c2ccc(N(C)C3CCOCC3)nc2)c1C(C)C
InChIInChI=1S/C29H32FN5O3/c1-5-38-29(36)27-25(18(2)3)26(19-9-10-24(31-16-19)34(4)21-11-13-37-14-12-21)23-17-32-35(28(23)33-27)22-8-6-7-20(30)15-22/h6-10,15-18,21H,5,11-14H2,1-4H3
InChIKeyABUGBNYIEIYBKF-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.54
Rot. Bonds7

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

ethyl 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-propan-2-ylpyrazolo[3,4-b]pyridine-6-carboxylate (PubChem CID 126742843) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is ethyl 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-propan-2-ylpyrazolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-propan-2-ylpyrazolo[3,4-b]pyridine-6-carboxylate
PubChem CID126742843
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Nameethyl 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-propan-2-ylpyrazolo[3,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1nc2c(cnn2-c2cccc(F)c2)c(-c2ccc(N(C)C3CCOCC3)nc2)c1C(C)C
InChIInChI=1S/C29H32FN5O3/c1-5-38-29(36)27-25(18(2)3)26(19-9-10-24(31-16-19)34(4)21-11-13-37-14-12-21)23-17-32-35(28(23)33-27)22-8-6-7-20(30)15-22/h6-10,15-18,21H,5,11-14H2,1-4H3
InChIKeyABUGBNYIEIYBKF-UHFFFAOYSA-N
XLogP5.54
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-propan-2-ylpyrazolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-propan-2-ylpyrazolo[3,4-b]pyridine-6-carboxylate (CID 126742843) is ethyl 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-propan-2-ylpyrazolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-propan-2-ylpyrazolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-propan-2-ylpyrazolo[3,4-b]pyridine-6-carboxylate is CCOC(=O)c1nc2c(cnn2-c2cccc(F)c2)c(-c2ccc(N(C)C3CCOCC3)nc2)c1C(C)C.
What is the InChIKey of ethyl 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-propan-2-ylpyrazolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is ABUGBNYIEIYBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-5-38-29(36)27-25(18(2)3)26(19-9-10-24(31-16-19)34(4)21-11-13-37-14-12-21)23-17-32-35(28(23)33-27)22-8-6-7-20(30)15-22/h6-10,15-18,21H,5,11-14H2,1-4H3.
What are the key properties of ethyl 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-propan-2-ylpyrazolo[3,4-b]pyridine-6-carboxylate?
ethyl 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-propan-2-ylpyrazolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 517.61 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-propan-2-ylpyrazolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126742843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).