1-(4-fluorophenyl)-8-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C29H28FN7O2 — CID 22291924

IUPAC1-(4-fluorophenyl)-8-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)ccn2)CC1
InChIInChI=1S/C29H28FN7O2/c1-35-12-14-36(15-13-35)25-16-19(10-11-32-25)29(39)33-21-6-2-18-3-9-23-26(28(31)38)34-37(27(23)24(18)17-21)22-7-4-20(30)5-8-22/h2,4-8,10-11,16-17H,3,9,12-15H2,1H3,(H2,31,38)(H,33,39)
InChIKeyOKDJMNVZSRNBCM-UHFFFAOYSA-N
MW525.59 g/mol
LogP3.28
Rot. Bonds5

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

1-(4-fluorophenyl)-8-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291924) has the molecular formula C29H28FN7O2 and a molecular weight of 525.59 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-8-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-8-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291924
Molecular FormulaC29H28FN7O2
Molecular Weight525.59 g/mol
Exact Mass525.23
IUPAC Name1-(4-fluorophenyl)-8-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)ccn2)CC1
InChIInChI=1S/C29H28FN7O2/c1-35-12-14-36(15-13-35)25-16-19(10-11-32-25)29(39)33-21-6-2-18-3-9-23-26(28(31)38)34-37(27(23)24(18)17-21)22-7-4-20(30)5-8-22/h2,4-8,10-11,16-17H,3,9,12-15H2,1H3,(H2,31,38)(H,33,39)
InChIKeyOKDJMNVZSRNBCM-UHFFFAOYSA-N
XLogP3.28
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 53.28
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-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-8-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291924) is 1-(4-fluorophenyl)-8-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-8-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-8-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)ccn2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-8-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is OKDJMNVZSRNBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O2/c1-35-12-14-36(15-13-35)25-16-19(10-11-32-25)29(39)33-21-6-2-18-3-9-23-26(28(31)38)34-37(27(23)24(18)17-21)22-7-4-20(30)5-8-22/h2,4-8,10-11,16-17H,3,9,12-15H2,1H3,(H2,31,38)(H,33,39).
What are the key properties of 1-(4-fluorophenyl)-8-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(4-fluorophenyl)-8-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 525.59 g/mol, XLogP of 3.28, 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-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).