cyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol

C28H23FN8O — CID 137287319

IUPACcyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol
SMILESOC(Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5nccc(-c6cccnc6)c5[nH]4)c3c2)c1)C1CCC1
InChIInChI=1S/C28H23FN8O/c29-22-11-17(18-9-19(14-31-13-18)33-28(38)15-3-1-4-15)10-21-23(22)36-37-25(21)27-34-24-20(6-8-32-26(24)35-27)16-5-2-7-30-12-16/h2,5-15,28,33,38H,1,3-4H2,(H,36,37)(H,32,34,35)
InChIKeyJYDGRWDYXJJMSF-UHFFFAOYSA-N
MW506.55 g/mol
LogP5.29
Rot. Bonds6

About cyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol

cyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137287319) has the molecular formula C28H23FN8O and a molecular weight of 506.55 g/mol. Its IUPAC name is cyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

Compound Namecyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol
PubChem CID137287319
Molecular FormulaC28H23FN8O
Molecular Weight506.55 g/mol
Exact Mass506.20
IUPAC Namecyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol
SMILESOC(Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5nccc(-c6cccnc6)c5[nH]4)c3c2)c1)C1CCC1
InChIInChI=1S/C28H23FN8O/c29-22-11-17(18-9-19(14-31-13-18)33-28(38)15-3-1-4-15)10-21-23(22)36-37-25(21)27-34-24-20(6-8-32-26(24)35-27)16-5-2-7-30-12-16/h2,5-15,28,33,38H,1,3-4H2,(H,36,37)(H,32,34,35)
InChIKeyJYDGRWDYXJJMSF-UHFFFAOYSA-N
XLogP5.29
TPSA128.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze cyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol with MolForge

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Related Compounds

N-[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 137134319
5-[7-fluoro-3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine
CID 137134490
3-[2-[5-[5-[[cyclopropyl(hydroxy)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol
CID 137286670
cyclobutyl-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
CID 137286640
[[5-[7-fluoro-3-[7-(furan-3-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
CID 137316559
5-[7-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine
CID 137134544
2-(7-fluoro-5-pyridin-3-yl-2H-indazol-3-yl)-7-(furan-3-yl)-1H-imidazo[4,5-b]pyridine
CID 137134511
1-[[5-[7-fluoro-3-[7-(5-methylthiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
CID 138612336
(S)-(1-methylpiperidin-4-yl)-[[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
CID 137257170
2-(7-fluoro-5-pyridin-3-yl-2H-indazol-3-yl)-7-piperidin-1-yl-1H-imidazo[4,5-b]pyridine
CID 137134393
N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 137134676
N-[5-[3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 137056013

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The IUPAC name of cyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol (CID 137287319) is cyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol.
What is the SMILES notation for cyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The canonical SMILES for cyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol is OC(Nc1cncc(-c2cc(F)c3n[nH]c(-c4nc5nccc(-c6cccnc6)c5[nH]4)c3c2)c1)C1CCC1.
What is the InChIKey of cyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The InChIKey is JYDGRWDYXJJMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O/c29-22-11-17(18-9-19(14-31-13-18)33-28(38)15-3-1-4-15)10-21-23(22)36-37-25(21)27-34-24-20(6-8-32-26(24)35-27)16-5-2-7-30-12-16/h2,5-15,28,33,38H,1,3-4H2,(H,36,37)(H,32,34,35).
What are the key properties of cyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol?
cyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 506.55 g/mol, XLogP of 5.29, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[[5-[7-fluoro-3-(7-pyridin-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137287319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).