3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid

C27H27N7O3 — CID 134498300

IUPAC3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESCn1cc2cc(C(CC(=O)O)n3ncc4cc(OCCc5ccc6c(n5)NCCC6)ccc43)cnc2n1
InChIInChI=1S/C27H27N7O3/c1-33-16-20-11-18(14-29-27(20)32-33)24(13-25(35)36)34-23-7-6-22(12-19(23)15-30-34)37-10-8-21-5-4-17-3-2-9-28-26(17)31-21/h4-7,11-12,14-16,24H,2-3,8-10,13H2,1H3,(H,28,31)(H,35,36)
InChIKeyGPQGREXKGKUCER-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.76
Rot. Bonds8

About 3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid

3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (PubChem CID 134498300) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
PubChem CID134498300
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESCn1cc2cc(C(CC(=O)O)n3ncc4cc(OCCc5ccc6c(n5)NCCC6)ccc43)cnc2n1
InChIInChI=1S/C27H27N7O3/c1-33-16-20-11-18(14-29-27(20)32-33)24(13-25(35)36)34-23-7-6-22(12-19(23)15-30-34)37-10-8-21-5-4-17-3-2-9-28-26(17)31-21/h4-7,11-12,14-16,24H,2-3,8-10,13H2,1H3,(H,28,31)(H,35,36)
InChIKeyGPQGREXKGKUCER-UHFFFAOYSA-N
XLogP3.76
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The IUPAC name of 3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (CID 134498300) is 3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is Cn1cc2cc(C(CC(=O)O)n3ncc4cc(OCCc5ccc6c(n5)NCCC6)ccc43)cnc2n1.
What is the InChIKey of 3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The InChIKey is GPQGREXKGKUCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-33-16-20-11-18(14-29-27(20)32-33)24(13-25(35)36)34-23-7-6-22(12-19(23)15-30-34)37-10-8-21-5-4-17-3-2-9-28-26(17)31-21/h4-7,11-12,14-16,24H,2-3,8-10,13H2,1H3,(H,28,31)(H,35,36).
What are the key properties of 3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid has a molecular weight of 497.56 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 134498300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).