1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C26H17ClF2N4O4 — CID 10186442

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc(F)c(F)cc3Cl)cc1-2
InChIInChI=1S/C26H17ClF2N4O4/c27-18-10-20(29)19(28)9-17(18)26(35)31-13-3-1-12-2-5-15-23(25(30)34)32-33(24(15)16(12)7-13)14-4-6-21-22(8-14)37-11-36-21/h1,3-4,6-10H,2,5,11H2,(H2,30,34)(H,31,35)
InChIKeyXZOQFVBQPAIUTP-UHFFFAOYSA-N
MW522.90 g/mol
LogP4.65
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10186442) has the molecular formula C26H17ClF2N4O4 and a molecular weight of 522.90 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID10186442
Molecular FormulaC26H17ClF2N4O4
Molecular Weight522.90 g/mol
Exact Mass522.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc(F)c(F)cc3Cl)cc1-2
InChIInChI=1S/C26H17ClF2N4O4/c27-18-10-20(29)19(28)9-17(18)26(35)31-13-3-1-12-2-5-15-23(25(30)34)32-33(24(15)16(12)7-13)14-4-6-21-22(8-14)37-11-36-21/h1,3-4,6-10H,2,5,11H2,(H2,30,34)(H,31,35)
InChIKeyXZOQFVBQPAIUTP-UHFFFAOYSA-N
XLogP4.65
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.90
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10186442) is 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc(F)c(F)cc3Cl)cc1-2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is XZOQFVBQPAIUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF2N4O4/c27-18-10-20(29)19(28)9-17(18)26(35)31-13-3-1-12-2-5-15-23(25(30)34)32-33(24(15)16(12)7-13)14-4-6-21-22(8-14)37-11-36-21/h1,3-4,6-10H,2,5,11H2,(H2,30,34)(H,31,35).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 522.90 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4,5-difluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10186442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).