3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid

C25H24FN3O5 — CID 73297169

IUPAC3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ccccc21
InChIInChI=1S/C25H24FN3O5/c1-25(2,3)34-24(33)28-11-16-17(12-28)20(16)22(30)29-19-7-5-4-6-15(19)21(27-29)14-9-8-13(23(31)32)10-18(14)26/h4-10,16-17,20H,11-12H2,1-3H3,(H,31,32)
InChIKeyUFMFURBJBPRJFN-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.29
Rot. Bonds3

About 3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid

3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid (PubChem CID 73297169) has the molecular formula C25H24FN3O5 and a molecular weight of 465.48 g/mol. Its IUPAC name is 3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid
PubChem CID73297169
Molecular FormulaC25H24FN3O5
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ccccc21
InChIInChI=1S/C25H24FN3O5/c1-25(2,3)34-24(33)28-11-16-17(12-28)20(16)22(30)29-19-7-5-4-6-15(19)21(27-29)14-9-8-13(23(31)32)10-18(14)26/h4-10,16-17,20H,11-12H2,1-3H3,(H,31,32)
InChIKeyUFMFURBJBPRJFN-UHFFFAOYSA-N
XLogP4.29
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 130431238
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid
CID 122458025
3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
CID 122623246
tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate
CID 174706046
tert-butyl 6-[C-(3,4-dichlorophenyl)-N-phenoxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86697407
tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
tert-butyl 3-[[2-[3-(trifluoromethyl)indazol-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 176791007
tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate
CID 178043117
tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123301214
tert-butyl (3R,5R)-3-[[4-(4-chloro-2-fluorophenyl)phthalazin-1-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 169230328
tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 121472048
tert-butyl 4-[4-amino-2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 130449801

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid (CID 73297169) is 3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid is CC(C)(C)OC(=O)N1CC2C(C1)C2C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ccccc21.
What is the InChIKey of 3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid?
The InChIKey is UFMFURBJBPRJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O5/c1-25(2,3)34-24(33)28-11-16-17(12-28)20(16)22(30)29-19-7-5-4-6-15(19)21(27-29)14-9-8-13(23(31)32)10-18(14)26/h4-10,16-17,20H,11-12H2,1-3H3,(H,31,32).
What are the key properties of 3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid?
3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid has a molecular weight of 465.48 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid is sourced from PubChem (CID 73297169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).