1-(4-fluorophenyl)-8-[(4-methyl-6-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C29H27FN6O3 — CID 22291610

IUPAC1-(4-fluorophenyl)-8-[(4-methyl-6-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCc1cc(N2CCOCC2)ncc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(F)cc1)CC2
InChIInChI=1S/C29H27FN6O3/c1-17-14-25(35-10-12-39-13-11-35)32-16-24(17)29(38)33-20-6-2-18-3-9-22-26(28(31)37)34-36(27(22)23(18)15-20)21-7-4-19(30)5-8-21/h2,4-8,14-16H,3,9-13H2,1H3,(H2,31,37)(H,33,38)
InChIKeyJHGFJIBYGUUGFK-UHFFFAOYSA-N
MW526.57 g/mol
LogP3.67
Rot. Bonds5

About 1-(4-fluorophenyl)-8-[(4-methyl-6-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(4-fluorophenyl)-8-[(4-methyl-6-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291610) has the molecular formula C29H27FN6O3 and a molecular weight of 526.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-8-[(4-methyl-6-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-8-[(4-methyl-6-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291610
Molecular FormulaC29H27FN6O3
Molecular Weight526.57 g/mol
Exact Mass526.21
IUPAC Name1-(4-fluorophenyl)-8-[(4-methyl-6-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCc1cc(N2CCOCC2)ncc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(F)cc1)CC2
InChIInChI=1S/C29H27FN6O3/c1-17-14-25(35-10-12-39-13-11-35)32-16-24(17)29(38)33-20-6-2-18-3-9-22-26(28(31)37)34-36(27(22)23(18)15-20)21-7-4-19(30)5-8-21/h2,4-8,14-16H,3,9-13H2,1H3,(H2,31,37)(H,33,38)
InChIKeyJHGFJIBYGUUGFK-UHFFFAOYSA-N
XLogP3.67
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 53.67
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-[(4-methyl-6-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-8-[(4-methyl-6-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291610) is 1-(4-fluorophenyl)-8-[(4-methyl-6-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-8-[(4-methyl-6-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-8-[(4-methyl-6-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is Cc1cc(N2CCOCC2)ncc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(F)cc1)CC2.
What is the InChIKey of 1-(4-fluorophenyl)-8-[(4-methyl-6-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is JHGFJIBYGUUGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O3/c1-17-14-25(35-10-12-39-13-11-35)32-16-24(17)29(38)33-20-6-2-18-3-9-22-26(28(31)37)34-36(27(22)23(18)15-20)21-7-4-19(30)5-8-21/h2,4-8,14-16H,3,9-13H2,1H3,(H2,31,37)(H,33,38).
What are the key properties of 1-(4-fluorophenyl)-8-[(4-methyl-6-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(4-fluorophenyl)-8-[(4-methyl-6-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 526.57 g/mol, XLogP of 3.67, 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-[(4-methyl-6-morpholin-4-ylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).