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

C35H32ClFN10O2 — CID 53316875

About 8-[[5-chloro-2-[4-[[1-(2-cyanoethyl)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-(2-cyanoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 53316875) has the molecular formula C35H32ClFN10O2 and a molecular weight of 679.16 g/mol. Its IUPAC name is 8-[[5-chloro-2-[4-[[1-(2-cyanoethyl)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-(2-cyanoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 53316875
• Molecular Formula: C35H32ClFN10O2
• Molecular Weight: 679.16 g/mol
• Exact Mass: 678.24
• IUPAC Name: 8-[[5-chloro-2-[4-[[1-(2-cyanoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: N#CCCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
• InChI: InChI=1S/C35H32ClFN10O2/c36-30-19-40-31(45-14-12-44(13-15-45)20-22-18-41-46(21-22)11-1-10-38)17-29(30)35(49)42-25-6-2-23-3-9-27-32(34(39)48)43-47(33(27)28(23)16-25)26-7-4-24(37)5-8-26/h2,4-8,16-19,21H,1,3,9,11-15,20H2,(H2,39,48)(H,42,49)
• InChIKey: OIYVSSYOSBYGKT-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 150.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.16
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-2-[4-[[1-(2-cyanoethyl)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-(2-cyanoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 53316875) is 8-[[5-chloro-2-[4-[[1-(2-cyanoethyl)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-(2-cyanoethyl)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-(2-cyanoethyl)pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is N#CCCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1.

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

The InChIKey is OIYVSSYOSBYGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClFN10O2/c36-30-19-40-31(45-14-12-44(13-15-45)20-22-18-41-46(21-22)11-1-10-38)17-29(30)35(49)42-25-6-2-23-3-9-27-32(34(39)48)43-47(33(27)28(23)16-25)26-7-4-24(37)5-8-26/h2,4-8,16-19,21H,1,3,9,11-15,20H2,(H2,39,48)(H,42,49).

What are the key properties of 8-[[5-chloro-2-[4-[[1-(2-cyanoethyl)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-(2-cyanoethyl)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 679.16 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-chloro-2-[4-[[1-(2-cyanoethyl)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 53316875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).