tert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane

C79H103F4N9O4 — CID 161455031

IUPACtert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane
SMILESCn1cc2c(n1)CCC(N)(c1cccc(C(C)(C)C)c1)C2.Cn1cc2c(n1)CCC(NC(=O)OC(C)(C)C)(c1cccc(C(C)(C)C)c1)C2.Cn1cc2c(n1)CCC(NCC(O)CCc1cc(F)cc(F)c1)(c1cccc(C(C)(C)C)c1)C2.Fc1cc(F)cc(CCC2CO2)c1
InChIInChI=1S/C28H35F2N3O.C23H33N3O2.C18H25N3.C10H10F2O/c1-27(2,3)21-6-5-7-22(14-21)28(11-10-26-20(16-28)18-33(4)32-26)31-17-25(34)9-8-19-12-23(29)15-24(30)13-19;1-21(2,3)17-9-8-10-18(13-17)23(24-20(27)28-22(4,5)6)12-11-19-16(14-23)15-26(7)25-19;1-17(2,3)14-6-5-7-15(10-14)18(19)9-8-16-13(11-18)12-21(4)20-16;11-8-3-7(4-9(12)5-8)1-2-10-6-13-10/h5-7,12-15,18,25,31,34H,8-11,16-17H2,1-4H3;8-10,13,15H,11-12,14H2,1-7H3,(H,24,27);5-7,10,12H,8-9,11,19H2,1-4H3;3-5,10H,1-2,6H2
InChIKeyWBAQPHGWBVDFRY-UHFFFAOYSA-N
MW1318.74 g/mol
LogP14.95
Rot. Bonds13

About tert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane

tert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane (PubChem CID 161455031) has the molecular formula C79H103F4N9O4 and a molecular weight of 1318.74 g/mol. Its IUPAC name is tert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane.

Molecular Properties

Compound Nametert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane
PubChem CID161455031
Molecular FormulaC79H103F4N9O4
Molecular Weight1318.74 g/mol
Exact Mass1317.81
IUPAC Nametert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane
SMILESCn1cc2c(n1)CCC(N)(c1cccc(C(C)(C)C)c1)C2.Cn1cc2c(n1)CCC(NC(=O)OC(C)(C)C)(c1cccc(C(C)(C)C)c1)C2.Cn1cc2c(n1)CCC(NCC(O)CCc1cc(F)cc(F)c1)(c1cccc(C(C)(C)C)c1)C2.Fc1cc(F)cc(CCC2CO2)c1
InChIInChI=1S/C28H35F2N3O.C23H33N3O2.C18H25N3.C10H10F2O/c1-27(2,3)21-6-5-7-22(14-21)28(11-10-26-20(16-28)18-33(4)32-26)31-17-25(34)9-8-19-12-23(29)15-24(30)13-19;1-21(2,3)17-9-8-10-18(13-17)23(24-20(27)28-22(4,5)6)12-11-19-16(14-23)15-26(7)25-19;1-17(2,3)14-6-5-7-15(10-14)18(19)9-8-16-13(11-18)12-21(4)20-16;11-8-3-7(4-9(12)5-8)1-2-10-6-13-10/h5-7,12-15,18,25,31,34H,8-11,16-17H2,1-4H3;8-10,13,15H,11-12,14H2,1-7H3,(H,24,27);5-7,10,12H,8-9,11,19H2,1-4H3;3-5,10H,1-2,6H2
InChIKeyWBAQPHGWBVDFRY-UHFFFAOYSA-N
XLogP14.95
TPSA162.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.74
LogP ≤ 514.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane with MolForge

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Related Compounds

4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one
CID 70333093
(2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 70333011
dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate
CID 87451120
tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 68978869
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide
CID 11671203
N-[(2S,3R)-4-[[2-amino-6-(3-tert-butylphenyl)-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 46877606
1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride
CID 161498021
3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane
CID 162116347
[4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
CID 69344366
N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 58659085
1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 143083272
methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate
CID 11432747

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane?
The IUPAC name of tert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane (CID 161455031) is tert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane.
What is the SMILES notation for tert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane?
The canonical SMILES for tert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane is Cn1cc2c(n1)CCC(N)(c1cccc(C(C)(C)C)c1)C2.Cn1cc2c(n1)CCC(NC(=O)OC(C)(C)C)(c1cccc(C(C)(C)C)c1)C2.Cn1cc2c(n1)CCC(NCC(O)CCc1cc(F)cc(F)c1)(c1cccc(C(C)(C)C)c1)C2.Fc1cc(F)cc(CCC2CO2)c1.
What is the InChIKey of tert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane?
The InChIKey is WBAQPHGWBVDFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N3O.C23H33N3O2.C18H25N3.C10H10F2O/c1-27(2,3)21-6-5-7-22(14-21)28(11-10-26-20(16-28)18-33(4)32-26)31-17-25(34)9-8-19-12-23(29)15-24(30)13-19;1-21(2,3)17-9-8-10-18(13-17)23(24-20(27)28-22(4,5)6)12-11-19-16(14-23)15-26(7)25-19;1-17(2,3)14-6-5-7-15(10-14)18(19)9-8-16-13(11-18)12-21(4)20-16;11-8-3-7(4-9(12)5-8)1-2-10-6-13-10/h5-7,12-15,18,25,31,34H,8-11,16-17H2,1-4H3;8-10,13,15H,11-12,14H2,1-7H3,(H,24,27);5-7,10,12H,8-9,11,19H2,1-4H3;3-5,10H,1-2,6H2.
What are the key properties of tert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane?
tert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane has a molecular weight of 1318.74 g/mol, XLogP of 14.95, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]carbamate;5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-amine;1-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;2-[2-(3,5-difluorophenyl)ethyl]oxirane is sourced from PubChem (CID 161455031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).