8-[[5-chloro-2-[4-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C35H35ClFN9O3 — CID 53324818

About 8-[[5-chloro-2-[4-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[[5-chloro-2-[4-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 53324818) has the molecular formula C35H35ClFN9O3 and a molecular weight of 684.18 g/mol. Its IUPAC name is 8-[[5-chloro-2-[4-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[[5-chloro-2-[4-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 53324818
• Molecular Formula: C35H35ClFN9O3
• Molecular Weight: 684.18 g/mol
• Exact Mass: 683.25
• IUPAC Name: 8-[[5-chloro-2-[4-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cnn(CCCO)c5)CC4)ncc3Cl)cc1-2
• InChI: InChI=1S/C35H35ClFN9O3/c36-30-19-39-31(44-13-11-43(12-14-44)20-22-18-40-45(21-22)10-1-15-47)17-29(30)35(49)41-25-6-2-23-3-9-27-32(34(38)48)42-46(33(27)28(23)16-25)26-7-4-24(37)5-8-26/h2,4-8,16-19,21,47H,1,3,9-15,20H2,(H2,38,48)(H,41,49)
• InChIKey: LWGAEQZMVWXORJ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.18
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 8-[[5-chloro-2-[4-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 53324818) is 8-[[5-chloro-2-[4-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]piperazin-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-[4-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The canonical SMILES for 8-[[5-chloro-2-[4-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCN(Cc5cnn(CCCO)c5)CC4)ncc3Cl)cc1-2.

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

The InChIKey is LWGAEQZMVWXORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClFN9O3/c36-30-19-39-31(44-13-11-43(12-14-44)20-22-18-40-45(21-22)10-1-15-47)17-29(30)35(49)41-25-6-2-23-3-9-27-32(34(38)48)42-46(33(27)28(23)16-25)26-7-4-24(37)5-8-26/h2,4-8,16-19,21,47H,1,3,9-15,20H2,(H2,38,48)(H,41,49).

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

8-[[5-chloro-2-[4-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 684.18 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-chloro-2-[4-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 53324818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).