N-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole

C49H39F4N5O — CID 159315960

IUPACN-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole
SMILESFc1cccc(C2(c3cccc(F)c3)C=Cc3c(-c4ccccc4)n[nH]c3C2)c1.O=C(Nc1n[nH]c2c1C=CC(c1cccc(F)c1)(c1cccc(F)c1)C2)C1CCC1
InChIInChI=1S/C25H18F2N2.C24H21F2N3O/c26-20-10-4-8-18(14-20)25(19-9-5-11-21(27)15-19)13-12-22-23(16-25)28-29-24(22)17-6-2-1-3-7-17;25-18-8-2-6-16(12-18)24(17-7-3-9-19(26)13-17)11-10-20-21(14-24)28-29-22(20)27-23(30)15-4-1-5-15/h1-15H,16H2,(H,28,29);2-3,6-13,15H,1,4-5,14H2,(H2,27,28,29,30)
InChIKeyLDDDQSDNYFIZQG-UHFFFAOYSA-N
MW789.88 g/mol
LogP10.89
Rot. Bonds7

About N-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole

N-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole (PubChem CID 159315960) has the molecular formula C49H39F4N5O and a molecular weight of 789.88 g/mol. Its IUPAC name is N-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole.

Molecular Properties

Compound NameN-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole
PubChem CID159315960
Molecular FormulaC49H39F4N5O
Molecular Weight789.88 g/mol
Exact Mass789.31
IUPAC NameN-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole
SMILESFc1cccc(C2(c3cccc(F)c3)C=Cc3c(-c4ccccc4)n[nH]c3C2)c1.O=C(Nc1n[nH]c2c1C=CC(c1cccc(F)c1)(c1cccc(F)c1)C2)C1CCC1
InChIInChI=1S/C25H18F2N2.C24H21F2N3O/c26-20-10-4-8-18(14-20)25(19-9-5-11-21(27)15-19)13-12-22-23(16-25)28-29-24(22)17-6-2-1-3-7-17;25-18-8-2-6-16(12-18)24(17-7-3-9-19(26)13-17)11-10-20-21(14-24)28-29-22(20)27-23(30)15-4-1-5-15/h1-15H,16H2,(H,28,29);2-3,6-13,15H,1,4-5,14H2,(H2,27,28,29,30)
InChIKeyLDDDQSDNYFIZQG-UHFFFAOYSA-N
XLogP10.89
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.88
LogP ≤ 510.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-(3,4-dimethoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide
CID 91306480
N-[6-phenyl-6-(1,3-thiazol-5-yl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide
CID 90721486
N-[6-phenyl-6-(2,3,4-trimethoxyphenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide
CID 91352994
N-(6,6-dithiophen-2-yl-1,7-dihydroindazol-3-yl)cyclopropanecarboxamide
CID 91285126
(NE)-N-[cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine
CID 135594027
N-(6-phenyl-1H-indazol-3-yl)cyclohexanecarboxamide
CID 69063558
(NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine
CID 135594007
N-[6-(4-phenylphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]cyclopropanecarboxamide
CID 44586802
3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole
CID 160760400
[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclobutylmethanone;[6,6-bis[4-(dimethylamino)phenyl]-1,7-dihydroindazol-3-yl]-cyclopropylmethanone
CID 157207881
N-[6-(3,4-difluorophenyl)-1H-indazol-3-yl]cyclobutanecarboxamide
CID 69059640
N-(1H-indazol-3-yl)cyclopentanecarboxamide
CID 60729859

Frequently Asked Questions

What is the IUPAC name of N-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole?
The IUPAC name of N-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole (CID 159315960) is N-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole.
What is the SMILES notation for N-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole?
The canonical SMILES for N-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole is Fc1cccc(C2(c3cccc(F)c3)C=Cc3c(-c4ccccc4)n[nH]c3C2)c1.O=C(Nc1n[nH]c2c1C=CC(c1cccc(F)c1)(c1cccc(F)c1)C2)C1CCC1.
What is the InChIKey of N-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole?
The InChIKey is LDDDQSDNYFIZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2.C24H21F2N3O/c26-20-10-4-8-18(14-20)25(19-9-5-11-21(27)15-19)13-12-22-23(16-25)28-29-24(22)17-6-2-1-3-7-17;25-18-8-2-6-16(12-18)24(17-7-3-9-19(26)13-17)11-10-20-21(14-24)28-29-22(20)27-23(30)15-4-1-5-15/h1-15H,16H2,(H,28,29);2-3,6-13,15H,1,4-5,14H2,(H2,27,28,29,30).
What are the key properties of N-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole?
N-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole has a molecular weight of 789.88 g/mol, XLogP of 10.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]cyclobutanecarboxamide;6,6-bis(3-fluorophenyl)-3-phenyl-1,7-dihydroindazole is sourced from PubChem (CID 159315960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).