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

C28H27ClFN7O2 — CID 10098997

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

8-[[5-chloro-2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10098997) has the molecular formula C28H27ClFN7O2 and a molecular weight of 548.02 g/mol. Its IUPAC name is 8-[[5-chloro-2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[[5-chloro-2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 10098997
• Molecular Formula: C28H27ClFN7O2
• Molecular Weight: 548.02 g/mol
• Exact Mass: 547.19
• IUPAC Name: 8-[[5-chloro-2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: CN(C)CCNc1cc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c(Cl)cn1
• InChI: InChI=1S/C28H27ClFN7O2/c1-36(2)12-11-32-24-14-22(23(29)15-33-24)28(39)34-18-7-3-16-4-10-20-25(27(31)38)35-37(26(20)21(16)13-18)19-8-5-17(30)6-9-19/h3,5-9,13-15H,4,10-12H2,1-2H3,(H2,31,38)(H,32,33)(H,34,39)
• InChIKey: RGEFBJWJFSBLES-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 118.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.02
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The IUPAC name of 8-[[5-chloro-2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10098997) is 8-[[5-chloro-2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

What is the SMILES notation for 8-[[5-chloro-2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The canonical SMILES for 8-[[5-chloro-2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is CN(C)CCNc1cc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c(Cl)cn1.

What is the InChIKey of 8-[[5-chloro-2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The InChIKey is RGEFBJWJFSBLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN7O2/c1-36(2)12-11-32-24-14-22(23(29)15-33-24)28(39)34-18-7-3-16-4-10-20-25(27(31)38)35-37(26(20)21(16)13-18)19-8-5-17(30)6-9-19/h3,5-9,13-15H,4,10-12H2,1-2H3,(H2,31,38)(H,32,33)(H,34,39).

What are the key properties of 8-[[5-chloro-2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

8-[[5-chloro-2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 548.02 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-chloro-2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10098997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).