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

C29H27ClFN7O2 — CID 10007960

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

8-[[5-chloro-2-[(3S)-3-methylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10007960) has the molecular formula C29H27ClFN7O2 and a molecular weight of 560.03 g/mol. Its IUPAC name is 8-[[5-chloro-2-[(3S)-3-methylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[[5-chloro-2-[(3S)-3-methylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 10007960
• Molecular Formula: C29H27ClFN7O2
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.19
• IUPAC Name: 8-[[5-chloro-2-[(3S)-3-methylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: C[C@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CCN1
• InChI: InChI=1S/C29H27ClFN7O2/c1-16-15-37(11-10-33-16)25-13-23(24(30)14-34-25)29(40)35-19-6-2-17-3-9-21-26(28(32)39)36-38(27(21)22(17)12-19)20-7-4-18(31)5-8-20/h2,4-8,12-14,16,33H,3,9-11,15H2,1H3,(H2,32,39)(H,35,40)/t16-/m0/s1
• InChIKey: UHRKKABFIOWHPW-INIZCTEOSA-N
• XLogP: 3.97
• TPSA: 118.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-[[5-chloro-2-[(3S)-3-methylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10007960) is 8-[[5-chloro-2-[(3S)-3-methylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

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

The canonical SMILES for 8-[[5-chloro-2-[(3S)-3-methylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is C[C@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CCN1.

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

The InChIKey is UHRKKABFIOWHPW-INIZCTEOSA-N. The full InChI is InChI=1S/C29H27ClFN7O2/c1-16-15-37(11-10-33-16)25-13-23(24(30)14-34-25)29(40)35-19-6-2-17-3-9-21-26(28(32)39)36-38(27(21)22(17)12-19)20-7-4-18(31)5-8-20/h2,4-8,12-14,16,33H,3,9-11,15H2,1H3,(H2,32,39)(H,35,40)/t16-/m0/s1.

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

8-[[5-chloro-2-[(3S)-3-methylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 560.03 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-chloro-2-[(3S)-3-methylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10007960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).