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

C30H29ClFN7O2 — CID 10257503

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

8-[[5-chloro-2-[(3R)-3,4-dimethylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10257503) has the molecular formula C30H29ClFN7O2 and a molecular weight of 574.06 g/mol. Its IUPAC name is 8-[[5-chloro-2-[(3R)-3,4-dimethylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[[5-chloro-2-[(3R)-3,4-dimethylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 10257503
• Molecular Formula: C30H29ClFN7O2
• Molecular Weight: 574.06 g/mol
• Exact Mass: 573.21
• IUPAC Name: 8-[[5-chloro-2-[(3R)-3,4-dimethylpiperazin-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)CCN1C
• InChI: InChI=1S/C30H29ClFN7O2/c1-17-16-38(12-11-37(17)2)26-14-24(25(31)15-34-26)30(41)35-20-7-3-18-4-10-22-27(29(33)40)36-39(28(22)23(18)13-20)21-8-5-19(32)6-9-21/h3,5-9,13-15,17H,4,10-12,16H2,1-2H3,(H2,33,40)(H,35,41)/t17-/m1/s1
• InChIKey: MDIQKDWHUZTIRP-QGZVFWFLSA-N
• XLogP: 4.32
• TPSA: 109.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.06
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-[[5-chloro-2-[(3R)-3,4-dimethylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10257503) is 8-[[5-chloro-2-[(3R)-3,4-dimethylpiperazin-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-[(3R)-3,4-dimethylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The canonical SMILES for 8-[[5-chloro-2-[(3R)-3,4-dimethylpiperazin-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)CCN1C.

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

The InChIKey is MDIQKDWHUZTIRP-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H29ClFN7O2/c1-17-16-38(12-11-37(17)2)26-14-24(25(31)15-34-26)30(41)35-20-7-3-18-4-10-22-27(29(33)40)36-39(28(22)23(18)13-20)21-8-5-19(32)6-9-21/h3,5-9,13-15,17H,4,10-12,16H2,1-2H3,(H2,33,40)(H,35,41)/t17-/m1/s1.

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

8-[[5-chloro-2-[(3R)-3,4-dimethylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 574.06 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-chloro-2-[(3R)-3,4-dimethylpiperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10257503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).