1-(4-fluorophenyl)-8-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C28H25FN6O3 — CID 10459074

IUPAC1-(4-fluorophenyl)-8-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3ccnc(N4CCOCC4)c3)cc1-2
InChIInChI=1S/C28H25FN6O3/c29-19-3-6-21(7-4-19)35-26-22(25(33-35)27(30)36)8-2-17-1-5-20(16-23(17)26)32-28(37)18-9-10-31-24(15-18)34-11-13-38-14-12-34/h1,3-7,9-10,15-16H,2,8,11-14H2,(H2,30,36)(H,32,37)
InChIKeyDGUPIDITUYGTSL-UHFFFAOYSA-N
MW512.55 g/mol
LogP3.36
Rot. Bonds5

About 1-(4-fluorophenyl)-8-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(4-fluorophenyl)-8-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10459074) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-8-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-8-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID10459074
Molecular FormulaC28H25FN6O3
Molecular Weight512.55 g/mol
Exact Mass512.20
IUPAC Name1-(4-fluorophenyl)-8-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3ccnc(N4CCOCC4)c3)cc1-2
InChIInChI=1S/C28H25FN6O3/c29-19-3-6-21(7-4-19)35-26-22(25(33-35)27(30)36)8-2-17-1-5-20(16-23(17)26)32-28(37)18-9-10-31-24(15-18)34-11-13-38-14-12-34/h1,3-7,9-10,15-16H,2,8,11-14H2,(H2,30,36)(H,32,37)
InChIKeyDGUPIDITUYGTSL-UHFFFAOYSA-N
XLogP3.36
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-8-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-8-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10459074) is 1-(4-fluorophenyl)-8-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-8-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-8-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3ccnc(N4CCOCC4)c3)cc1-2.
What is the InChIKey of 1-(4-fluorophenyl)-8-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is DGUPIDITUYGTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3/c29-19-3-6-21(7-4-19)35-26-22(25(33-35)27(30)36)8-2-17-1-5-20(16-23(17)26)32-28(37)18-9-10-31-24(15-18)34-11-13-38-14-12-34/h1,3-7,9-10,15-16H,2,8,11-14H2,(H2,30,36)(H,32,37).
What are the key properties of 1-(4-fluorophenyl)-8-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(4-fluorophenyl)-8-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 512.55 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-8-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10459074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).