1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-cyanopyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C26H17ClN6O4 — CID 10075148

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-cyanopyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESN#Cc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)n1
InChIInChI=1S/C26H17ClN6O4/c27-19-7-4-15(11-28)30-23(19)26(35)31-14-3-1-13-2-6-17-22(25(29)34)32-33(24(17)18(13)9-14)16-5-8-20-21(10-16)37-12-36-20/h1,3-5,7-10H,2,6,12H2,(H2,29,34)(H,31,35)
InChIKeyRAGYPFNJMMAOOU-UHFFFAOYSA-N
MW512.91 g/mol
LogP3.64
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-cyanopyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-cyanopyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10075148) has the molecular formula C26H17ClN6O4 and a molecular weight of 512.91 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-cyanopyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-cyanopyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID10075148
Molecular FormulaC26H17ClN6O4
Molecular Weight512.91 g/mol
Exact Mass512.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-cyanopyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESN#Cc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)n1
InChIInChI=1S/C26H17ClN6O4/c27-19-7-4-15(11-28)30-23(19)26(35)31-14-3-1-13-2-6-17-22(25(29)34)32-33(24(17)18(13)9-14)16-5-8-20-21(10-16)37-12-36-20/h1,3-5,7-10H,2,6,12H2,(H2,29,34)(H,31,35)
InChIKeyRAGYPFNJMMAOOU-UHFFFAOYSA-N
XLogP3.64
TPSA145.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.91
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-cyanopyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-cyanopyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10075148) is 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-cyanopyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-cyanopyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-cyanopyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is N#Cc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc4c(c2)OCO4)CC3)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-cyanopyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is RAGYPFNJMMAOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN6O4/c27-19-7-4-15(11-28)30-23(19)26(35)31-14-3-1-13-2-6-17-22(25(29)34)32-33(24(17)18(13)9-14)16-5-8-20-21(10-16)37-12-36-20/h1,3-5,7-10H,2,6,12H2,(H2,29,34)(H,31,35).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-cyanopyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-cyanopyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 512.91 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-8-[(3-chloro-6-cyanopyridine-2-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10075148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).