[6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol

C36H31FN4O2 — CID 90400910

IUPAC[6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol
SMILESOCc1cc2c(-c3ccnc(N4CCOCC4)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C36H31FN4O2/c37-32-24-33-31(22-27(32)25-42)35(26-16-17-38-34(23-26)40-18-20-43-21-19-40)39-41(33)36(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-17,22-24,42H,18-21,25H2
InChIKeyJYYSOYUKXYTKIP-UHFFFAOYSA-N
MW570.67 g/mol
LogP6.41
Rot. Bonds7

About [6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol

[6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol (PubChem CID 90400910) has the molecular formula C36H31FN4O2 and a molecular weight of 570.67 g/mol. Its IUPAC name is [6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol.

Molecular Properties

Compound Name[6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol
PubChem CID90400910
Molecular FormulaC36H31FN4O2
Molecular Weight570.67 g/mol
Exact Mass570.24
IUPAC Name[6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol
SMILESOCc1cc2c(-c3ccnc(N4CCOCC4)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C36H31FN4O2/c37-32-24-33-31(22-27(32)25-42)35(26-16-17-38-34(23-26)40-18-20-43-21-19-40)39-41(33)36(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-17,22-24,42H,18-21,25H2
InChIKeyJYYSOYUKXYTKIP-UHFFFAOYSA-N
XLogP6.41
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazole
CID 90400936
2-[6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]ethanol
CID 90400720
2-[6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]acetaldehyde
CID 90400719
1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol
CID 118655258
4-[4-[6-fluoro-5-(methylsulfonylmethyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine
CID 90400995
3-[2-[1-(trifluoromethyl)cyclopropyl]-4-pyridinyl]-1-tritylindazole
CID 151212964
4-[4-(6-phenyl-1H-indazol-3-yl)-2-pyridinyl]morpholine
CID 90400805
N-[5-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazol-6-yl]hydroxylamine
CID 136984221
N-(4-tert-butylphenyl)-4-(2-morpholin-4-yl-4-pyridinyl)isoquinolin-1-amine
CID 11374021
4-[6-[4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]morpholine
CID 66825310
2-[6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]acetaldehyde
CID 159734349
4-[4-(2-methoxyphenyl)-2-pyridinyl]morpholine
CID 134375667

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol?
The IUPAC name of [6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol (CID 90400910) is [6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol.
What is the SMILES notation for [6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol?
The canonical SMILES for [6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol is OCc1cc2c(-c3ccnc(N4CCOCC4)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F.
What is the InChIKey of [6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol?
The InChIKey is JYYSOYUKXYTKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN4O2/c37-32-24-33-31(22-27(32)25-42)35(26-16-17-38-34(23-26)40-18-20-43-21-19-40)39-41(33)36(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-17,22-24,42H,18-21,25H2.
What are the key properties of [6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol?
[6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol has a molecular weight of 570.67 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol is sourced from PubChem (CID 90400910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).