N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]furan-2-carboxamide

C44H36N6O3 — CID 131724909

IUPACN-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1)c1ccco1
InChIInChI=1S/C44H36N6O3/c51-43(39-22-13-27-52-39)46-36-21-12-14-31(28-36)41-37-29-32(24-25-38(37)50(47-41)40-23-10-11-26-53-40)42-45-30-49(48-42)44(33-15-4-1-5-16-33,34-17-6-2-7-18-34)35-19-8-3-9-20-35/h1-9,12-22,24-25,27-30,40H,10-11,23,26H2,(H,46,51)
InChIKeyVGDUDIRDCWDQOP-UHFFFAOYSA-N
MW696.81 g/mol
LogP9.35
Rot. Bonds9

About N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]furan-2-carboxamide

N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]furan-2-carboxamide (PubChem CID 131724909) has the molecular formula C44H36N6O3 and a molecular weight of 696.81 g/mol. Its IUPAC name is N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]furan-2-carboxamide
PubChem CID131724909
Molecular FormulaC44H36N6O3
Molecular Weight696.81 g/mol
Exact Mass696.28
IUPAC NameN-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1)c1ccco1
InChIInChI=1S/C44H36N6O3/c51-43(39-22-13-27-52-39)46-36-21-12-14-31(28-36)41-37-29-32(24-25-38(37)50(47-41)40-23-10-11-26-53-40)42-45-30-49(48-42)44(33-15-4-1-5-16-33,34-17-6-2-7-18-34)35-19-8-3-9-20-35/h1-9,12-22,24-25,27-30,40H,10-11,23,26H2,(H,46,51)
InChIKeyVGDUDIRDCWDQOP-UHFFFAOYSA-N
XLogP9.35
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide
CID 22479942
N-[1-(2-methylpropyl)pyrazolo[3,4-b]quinolin-3-yl]furan-2-carboxamide
CID 938552
N-(6-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)furan-2-carboxamide
CID 934278
N-[6-methyl-1-(2-methylpropyl)-3-pyrazolo[3,4-b]quinolinyl]-2-furancarboxamide
CID 939495
N-(1-ethyl-7-methyl-3-pyrazolo[3,4-b]quinolinyl)-2-furancarboxamide
CID 664852
N-(1-propyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-2-furamide
CID 944687
N-(3-(3-(5-(pyrrolidin-1-ylmethyl)furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880228
N-(1-ethyl-6-methylpyrazolo[3,4-b]quinolin-3-yl)furan-2-carboxamide
CID 943657
N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carboxamide
CID 7217790
N-(7-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)furan-2-carboxamide
CID 664180
N-(1-ethyl-1H-pyrazolo[3,4-b]quinolin-3-yl)furan-2-carboxamide
CID 663294
N-[7-methyl-1-(2-methylpropyl)pyrazolo[3,4-b]quinolin-3-yl]furan-2-carboxamide
CID 664263

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]furan-2-carboxamide (CID 131724909) is N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]furan-2-carboxamide is O=C(Nc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1)c1ccco1.
What is the InChIKey of N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]furan-2-carboxamide?
The InChIKey is VGDUDIRDCWDQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N6O3/c51-43(39-22-13-27-52-39)46-36-21-12-14-31(28-36)41-37-29-32(24-25-38(37)50(47-41)40-23-10-11-26-53-40)42-45-30-49(48-42)44(33-15-4-1-5-16-33,34-17-6-2-7-18-34)35-19-8-3-9-20-35/h1-9,12-22,24-25,27-30,40H,10-11,23,26H2,(H,46,51).
What are the key properties of N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]furan-2-carboxamide?
N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]furan-2-carboxamide has a molecular weight of 696.81 g/mol, XLogP of 9.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 131724909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).