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

C25H18ClN5O4 — CID 10117126

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(2-chloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2
InChIInChI=1S/C25H18ClN5O4/c26-23-17(2-1-9-28-23)25(33)29-14-5-3-13-4-7-16-21(24(27)32)30-31(22(16)18(13)10-14)15-6-8-19-20(11-15)35-12-34-19/h1-3,5-6,8-11H,4,7,12H2,(H2,27,32)(H,29,33)
InChIKeyYNKFKLFVTKMEFQ-UHFFFAOYSA-N
MW487.90 g/mol
LogP3.77
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-8-[(2-chloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10117126) has the molecular formula C25H18ClN5O4 and a molecular weight of 487.90 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(2-chloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(2-chloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID10117126
Molecular FormulaC25H18ClN5O4
Molecular Weight487.90 g/mol
Exact Mass487.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(2-chloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2
InChIInChI=1S/C25H18ClN5O4/c26-23-17(2-1-9-28-23)25(33)29-14-5-3-13-4-7-16-21(24(27)32)30-31(22(16)18(13)10-14)15-6-8-19-20(11-15)35-12-34-19/h1-3,5-6,8-11H,4,7,12H2,(H2,27,32)(H,29,33)
InChIKeyYNKFKLFVTKMEFQ-UHFFFAOYSA-N
XLogP3.77
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.90
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10117126) is 1-(1,3-benzodioxol-5-yl)-8-[(2-chloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cccnc3Cl)cc1-2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is YNKFKLFVTKMEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O4/c26-23-17(2-1-9-28-23)25(33)29-14-5-3-13-4-7-16-21(24(27)32)30-31(22(16)18(13)10-14)15-6-8-19-20(11-15)35-12-34-19/h1-3,5-6,8-11H,4,7,12H2,(H2,27,32)(H,29,33).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(2-chloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 487.90 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloropyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10117126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).