tert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate

C32H33FN8O3 — CID 170648942

IUPACtert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cnc2C1
InChIInChI=1S/C32H33FN8O3/c1-32(2,3)44-31(42)39-13-11-21-15-22(17-35-25(21)18-39)40-19-26(36-38-40)29-24-16-20(23-7-6-12-34-30(23)33)9-10-27(24)41(37-29)28-8-4-5-14-43-28/h6-7,9-10,12,15-17,19,28H,4-5,8,11,13-14,18H2,1-3H3
InChIKeyDXYCGRXMGNPDMH-UHFFFAOYSA-N
MW596.67 g/mol
LogP5.87
Rot. Bonds4

About tert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate

tert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate (PubChem CID 170648942) has the molecular formula C32H33FN8O3 and a molecular weight of 596.67 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
PubChem CID170648942
Molecular FormulaC32H33FN8O3
Molecular Weight596.67 g/mol
Exact Mass596.27
IUPAC Nametert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cnc2C1
InChIInChI=1S/C32H33FN8O3/c1-32(2,3)44-31(42)39-13-11-21-15-22(17-35-25(21)18-39)40-19-26(36-38-40)29-24-16-20(23-7-6-12-34-30(23)33)9-10-27(24)41(37-29)28-8-4-5-14-43-28/h6-7,9-10,12,15-17,19,28H,4-5,8,11,13-14,18H2,1-3H3
InChIKeyDXYCGRXMGNPDMH-UHFFFAOYSA-N
XLogP5.87
TPSA113.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate with MolForge

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Related Compounds

8-[5-(Difluoromethyl)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline
CID 164621980
8-[5-(Difluoromethyl)-3-pyridinyl]-2-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline
CID 164623797
US11247989, Example 85
CID 132186472
US10174024, Example 5
CID 122689861
US10174024, Example 12
CID 122689892
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate
CID 10885233
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 10961750
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methyltriazol-4-yl)indol-3-yl]piperidine-1-carboxylate
CID 11005273
Tert-butyl 4-[1-(4-fluorophenyl)-5-(3-methyltriazol-4-yl)indol-3-yl]piperidine-1-carboxylate
CID 11038103
Tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 11091965
Tert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 59392618
Tert-butyl 3-[[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 59392690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?
The IUPAC name of tert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate (CID 170648942) is tert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cnc2C1.
What is the InChIKey of tert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?
The InChIKey is DXYCGRXMGNPDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O3/c1-32(2,3)44-31(42)39-13-11-21-15-22(17-35-25(21)18-39)40-19-26(36-38-40)29-24-16-20(23-7-6-12-34-30(23)33)9-10-27(24)41(37-29)28-8-4-5-14-43-28/h6-7,9-10,12,15-17,19,28H,4-5,8,11,13-14,18H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?
tert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate has a molecular weight of 596.67 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate is sourced from PubChem (CID 170648942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).