N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide

C39H26N10O4 — CID 166823056

IUPACN-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide
SMILESCc1nocc1C(=O)Nc1nn(Cc2ccc(C#N)cc2)c2ccc(-c3cc(C(=O)Nc4nn(Cc5ccc(C#N)cc5)c5ccccc45)on3)cc12
InChIInChI=1S/C39H26N10O4/c1-23-31(22-52-46-23)38(50)42-37-30-16-28(14-15-34(30)49(45-37)21-27-12-8-25(19-41)9-13-27)32-17-35(53-47-32)39(51)43-36-29-4-2-3-5-33(29)48(44-36)20-26-10-6-24(18-40)7-11-26/h2-17,22H,20-21H2,1H3,(H,42,45,50)(H,43,44,51)
InChIKeyQFXRMQAQDLYNDD-UHFFFAOYSA-N
MW698.70 g/mol
LogP6.68
Rot. Bonds9

About N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide

N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide (PubChem CID 166823056) has the molecular formula C39H26N10O4 and a molecular weight of 698.70 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide
PubChem CID166823056
Molecular FormulaC39H26N10O4
Molecular Weight698.70 g/mol
Exact Mass698.21
IUPAC NameN-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide
SMILESCc1nocc1C(=O)Nc1nn(Cc2ccc(C#N)cc2)c2ccc(-c3cc(C(=O)Nc4nn(Cc5ccc(C#N)cc5)c5ccccc45)on3)cc12
InChIInChI=1S/C39H26N10O4/c1-23-31(22-52-46-23)38(50)42-37-30-16-28(14-15-34(30)49(45-37)21-27-12-8-25(19-41)9-13-27)32-17-35(53-47-32)39(51)43-36-29-4-2-3-5-33(29)48(44-36)20-26-10-6-24(18-40)7-11-26/h2-17,22H,20-21H2,1H3,(H,42,45,50)(H,43,44,51)
InChIKeyQFXRMQAQDLYNDD-UHFFFAOYSA-N
XLogP6.68
TPSA193.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.70
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide (CID 166823056) is N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide is Cc1nocc1C(=O)Nc1nn(Cc2ccc(C#N)cc2)c2ccc(-c3cc(C(=O)Nc4nn(Cc5ccc(C#N)cc5)c5ccccc45)on3)cc12.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is QFXRMQAQDLYNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N10O4/c1-23-31(22-52-46-23)38(50)42-37-30-16-28(14-15-34(30)49(45-37)21-27-12-8-25(19-41)9-13-27)32-17-35(53-47-32)39(51)43-36-29-4-2-3-5-33(29)48(44-36)20-26-10-6-24(18-40)7-11-26/h2-17,22H,20-21H2,1H3,(H,42,45,50)(H,43,44,51).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide?
N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 698.70 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]indazol-3-yl]-3-[1-[(4-cyanophenyl)methyl]-3-[(3-methyl-1,2-oxazole-4-carbonyl)amino]indazol-5-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 166823056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).