tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine

C86H84Cl3F6N9O13 — CID 162234072

IUPACtert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine
SMILESCc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C(=O)O)CC2)c2ccc(C(=O)N3CC(F)(F)C3)cc21.Cc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C(=O)OC(C)(C)C)CC2)c2ccc(C(=O)N3CC(F)(F)C3)cc21.Cc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C(=O)OC(C)(C)C)CC2)c2ccc(C(=O)O)cc21.FC1(F)CNC1
InChIInChI=1S/C30H30ClF2N3O4.C27H27ClN2O5.C26H22ClF2N3O4.C3H5F2N/c1-17-6-5-7-22(31)24(17)27(38)36-23-14-20(26(37)35-15-30(32,33)16-35)12-13-21(23)25(34-36)18-8-10-19(11-9-18)28(39)40-29(2,3)4;1-15-6-5-7-20(28)22(15)24(31)30-21-14-18(25(32)33)12-13-19(21)23(29-30)16-8-10-17(11-9-16)26(34)35-27(2,3)4;1-14-3-2-4-19(27)21(14)24(34)32-20-11-17(23(33)31-12-26(28,29)13-31)9-10-18(20)22(30-32)15-5-7-16(8-6-15)25(35)36;4-3(5)1-6-2-3/h5-8,12-14,19H,9-11,15-16H2,1-4H3;5-8,12-14,17H,9-11H2,1-4H3,(H,32,33);2-5,9-11,16H,6-8,12-13H2,1H3,(H,35,36);6H,1-2H2
InChIKeyZVVFNECKWLRBEG-UHFFFAOYSA-N
MW1672.01 g/mol
LogP17.48
Rot. Bonds12

About tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine

tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine (PubChem CID 162234072) has the molecular formula C86H84Cl3F6N9O13 and a molecular weight of 1672.01 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine
PubChem CID162234072
Molecular FormulaC86H84Cl3F6N9O13
Molecular Weight1672.01 g/mol
Exact Mass1669.52
IUPAC Nametert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine
SMILESCc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C(=O)O)CC2)c2ccc(C(=O)N3CC(F)(F)C3)cc21.Cc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C(=O)OC(C)(C)C)CC2)c2ccc(C(=O)N3CC(F)(F)C3)cc21.Cc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C(=O)OC(C)(C)C)CC2)c2ccc(C(=O)O)cc21.FC1(F)CNC1
InChIInChI=1S/C30H30ClF2N3O4.C27H27ClN2O5.C26H22ClF2N3O4.C3H5F2N/c1-17-6-5-7-22(31)24(17)27(38)36-23-14-20(26(37)35-15-30(32,33)16-35)12-13-21(23)25(34-36)18-8-10-19(11-9-18)28(39)40-29(2,3)4;1-15-6-5-7-20(28)22(15)24(31)30-21-14-18(25(32)33)12-13-19(21)23(29-30)16-8-10-17(11-9-16)26(34)35-27(2,3)4;1-14-3-2-4-19(27)21(14)24(34)32-20-11-17(23(33)31-12-26(28,29)13-31)9-10-18(20)22(30-32)15-5-7-16(8-6-15)25(35)36;4-3(5)1-6-2-3/h5-8,12-14,19H,9-11,15-16H2,1-4H3;5-8,12-14,17H,9-11H2,1-4H3,(H,32,33);2-5,9-11,16H,6-8,12-13H2,1H3,(H,35,36);6H,1-2H2
InChIKeyZVVFNECKWLRBEG-UHFFFAOYSA-N
XLogP17.48
TPSA284.52 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001672.01
LogP ≤ 517.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine with MolForge

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Related Compounds

4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 118215988
tert-butyl (1S)-4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(3-methylazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 118215981
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(piperidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73388258
methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(dimethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 118215964
1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid
CID 135365397
(6S)-1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid
CID 135362036
methyl 4-[6-(dimethylcarbamoyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 162593598
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293432
tert-butyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-fluoro-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 129080617
tert-butyl 4-[1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 140936881
tert-butyl 4-[(6S)-1-[2-chloro-6-(1-fluorocyclobutyl)benzoyl]-6-(3-formylazetidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 155337406
lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide
CID 158592716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine?
The IUPAC name of tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine (CID 162234072) is tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine.
What is the SMILES notation for tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine?
The canonical SMILES for tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine is Cc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C(=O)O)CC2)c2ccc(C(=O)N3CC(F)(F)C3)cc21.Cc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C(=O)OC(C)(C)C)CC2)c2ccc(C(=O)N3CC(F)(F)C3)cc21.Cc1cccc(Cl)c1C(=O)n1nc(C2=CCC(C(=O)OC(C)(C)C)CC2)c2ccc(C(=O)O)cc21.FC1(F)CNC1.
What is the InChIKey of tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine?
The InChIKey is ZVVFNECKWLRBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N3O4.C27H27ClN2O5.C26H22ClF2N3O4.C3H5F2N/c1-17-6-5-7-22(31)24(17)27(38)36-23-14-20(26(37)35-15-30(32,33)16-35)12-13-21(23)25(34-36)18-8-10-19(11-9-18)28(39)40-29(2,3)4;1-15-6-5-7-20(28)22(15)24(31)30-21-14-18(25(32)33)12-13-19(21)23(29-30)16-8-10-17(11-9-16)26(34)35-27(2,3)4;1-14-3-2-4-19(27)21(14)24(34)32-20-11-17(23(33)31-12-26(28,29)13-31)9-10-18(20)22(30-32)15-5-7-16(8-6-15)25(35)36;4-3(5)1-6-2-3/h5-8,12-14,19H,9-11,15-16H2,1-4H3;5-8,12-14,17H,9-11H2,1-4H3,(H,32,33);2-5,9-11,16H,6-8,12-13H2,1H3,(H,35,36);6H,1-2H2.
What are the key properties of tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine?
tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine has a molecular weight of 1672.01 g/mol, XLogP of 17.48, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylate;4-[1-(2-chloro-6-methylbenzoyl)-6-(3,3-difluoroazetidine-1-carbonyl)indazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-methylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]indazole-6-carboxylic acid;3,3-difluoroazetidine is sourced from PubChem (CID 162234072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).