cyclobutane;7-fluoro-2-methyl-5-(6-pyrrolidin-1-yl-1,5-naphthyridin-2-yl)indazol-6-ol;methanamine

C25H31FN6O — CID 168977767

IUPACcyclobutane;7-fluoro-2-methyl-5-(6-pyrrolidin-1-yl-1,5-naphthyridin-2-yl)indazol-6-ol;methanamine
SMILESC1CCC1.CN.Cn1cc2cc(-c3ccc4nc(N5CCCC5)ccc4n3)c(O)c(F)c2n1
InChIInChI=1S/C20H18FN5O.C4H8.CH5N/c1-25-11-12-10-13(20(27)18(21)19(12)24-25)14-4-5-16-15(22-14)6-7-17(23-16)26-8-2-3-9-26;1-2-4-3-1;1-2/h4-7,10-11,27H,2-3,8-9H2,1H3;1-4H2;2H2,1H3
InChIKeyBSTITKKKMWBPAU-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.76
Rot. Bonds2

About cyclobutane;7-fluoro-2-methyl-5-(6-pyrrolidin-1-yl-1,5-naphthyridin-2-yl)indazol-6-ol;methanamine

cyclobutane;7-fluoro-2-methyl-5-(6-pyrrolidin-1-yl-1,5-naphthyridin-2-yl)indazol-6-ol;methanamine (PubChem CID 168977767) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is cyclobutane;7-fluoro-2-methyl-5-(6-pyrrolidin-1-yl-1,5-naphthyridin-2-yl)indazol-6-ol;methanamine.

Molecular Properties

Compound Namecyclobutane;7-fluoro-2-methyl-5-(6-pyrrolidin-1-yl-1,5-naphthyridin-2-yl)indazol-6-ol;methanamine
PubChem CID168977767
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC Namecyclobutane;7-fluoro-2-methyl-5-(6-pyrrolidin-1-yl-1,5-naphthyridin-2-yl)indazol-6-ol;methanamine
SMILESC1CCC1.CN.Cn1cc2cc(-c3ccc4nc(N5CCCC5)ccc4n3)c(O)c(F)c2n1
InChIInChI=1S/C20H18FN5O.C4H8.CH5N/c1-25-11-12-10-13(20(27)18(21)19(12)24-25)14-4-5-16-15(22-14)6-7-17(23-16)26-8-2-3-9-26;1-2-4-3-1;1-2/h4-7,10-11,27H,2-3,8-9H2,1H3;1-4H2;2H2,1H3
InChIKeyBSTITKKKMWBPAU-UHFFFAOYSA-N
XLogP4.76
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclobutane;7-fluoro-2-methyl-5-(6-pyrrolidin-1-yl-1,5-naphthyridin-2-yl)indazol-6-ol;methanamine?
The IUPAC name of cyclobutane;7-fluoro-2-methyl-5-(6-pyrrolidin-1-yl-1,5-naphthyridin-2-yl)indazol-6-ol;methanamine (CID 168977767) is cyclobutane;7-fluoro-2-methyl-5-(6-pyrrolidin-1-yl-1,5-naphthyridin-2-yl)indazol-6-ol;methanamine.
What is the SMILES notation for cyclobutane;7-fluoro-2-methyl-5-(6-pyrrolidin-1-yl-1,5-naphthyridin-2-yl)indazol-6-ol;methanamine?
The canonical SMILES for cyclobutane;7-fluoro-2-methyl-5-(6-pyrrolidin-1-yl-1,5-naphthyridin-2-yl)indazol-6-ol;methanamine is C1CCC1.CN.Cn1cc2cc(-c3ccc4nc(N5CCCC5)ccc4n3)c(O)c(F)c2n1.
What is the InChIKey of cyclobutane;7-fluoro-2-methyl-5-(6-pyrrolidin-1-yl-1,5-naphthyridin-2-yl)indazol-6-ol;methanamine?
The InChIKey is BSTITKKKMWBPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O.C4H8.CH5N/c1-25-11-12-10-13(20(27)18(21)19(12)24-25)14-4-5-16-15(22-14)6-7-17(23-16)26-8-2-3-9-26;1-2-4-3-1;1-2/h4-7,10-11,27H,2-3,8-9H2,1H3;1-4H2;2H2,1H3.
What are the key properties of cyclobutane;7-fluoro-2-methyl-5-(6-pyrrolidin-1-yl-1,5-naphthyridin-2-yl)indazol-6-ol;methanamine?
cyclobutane;7-fluoro-2-methyl-5-(6-pyrrolidin-1-yl-1,5-naphthyridin-2-yl)indazol-6-ol;methanamine has a molecular weight of 450.56 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;7-fluoro-2-methyl-5-(6-pyrrolidin-1-yl-1,5-naphthyridin-2-yl)indazol-6-ol;methanamine is sourced from PubChem (CID 168977767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).