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

C27H28FN5O3 — CID 126742500

IUPAC1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2cccc(F)c2)c2nc(C(=O)O)cc(-c3ccc(N(C)C4CCOCC4)nc3)c12
InChIInChI=1S/C27H28FN5O3/c1-16(2)25-24-21(17-7-8-23(29-15-17)32(3)19-9-11-36-12-10-19)14-22(27(34)35)30-26(24)33(31-25)20-6-4-5-18(28)13-20/h4-8,13-16,19H,9-12H2,1-3H3,(H,34,35)
InChIKeyKJHBIFBSDGSAMV-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.06
Rot. Bonds6

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

1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742500) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742500
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2cccc(F)c2)c2nc(C(=O)O)cc(-c3ccc(N(C)C4CCOCC4)nc3)c12
InChIInChI=1S/C27H28FN5O3/c1-16(2)25-24-21(17-7-8-23(29-15-17)32(3)19-9-11-36-12-10-19)14-22(27(34)35)30-26(24)33(31-25)20-6-4-5-18(28)13-20/h4-8,13-16,19H,9-12H2,1-3H3,(H,34,35)
InChIKeyKJHBIFBSDGSAMV-UHFFFAOYSA-N
XLogP5.06
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742500) is 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)c1nn(-c2cccc(F)c2)c2nc(C(=O)O)cc(-c3ccc(N(C)C4CCOCC4)nc3)c12.
What is the InChIKey of 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is KJHBIFBSDGSAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-16(2)25-24-21(17-7-8-23(29-15-17)32(3)19-9-11-36-12-10-19)14-22(27(34)35)30-26(24)33(31-25)20-6-4-5-18(28)13-20/h4-8,13-16,19H,9-12H2,1-3H3,(H,34,35).
What are the key properties of 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 489.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).