methyl 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate

C35H33ClFN9O4 — CID 53316877

About methyl 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate

methyl 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate (PubChem CID 53316877) has the molecular formula C35H33ClFN9O4 and a molecular weight of 698.16 g/mol. Its IUPAC name is methyl 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate
• PubChem CID: 53316877
• Molecular Formula: C35H33ClFN9O4
• Molecular Weight: 698.16 g/mol
• Exact Mass: 697.23
• IUPAC Name: methyl 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate
• SMILES: COC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
• InChI: InChI=1S/C35H33ClFN9O4/c1-50-31(47)20-45-19-21(16-40-45)18-43-10-12-44(13-11-43)30-15-28(29(36)17-39-30)35(49)41-24-6-2-22-3-9-26-32(34(38)48)42-46(33(26)27(22)14-24)25-7-4-23(37)5-8-25/h2,4-8,14-17,19H,3,9-13,18,20H2,1H3,(H2,38,48)(H,41,49)
• InChIKey: CQNOZHKESCJWOZ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 153.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.16
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate?

The IUPAC name of methyl 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate (CID 53316877) is methyl 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate.

What is the SMILES notation for methyl 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate?

The canonical SMILES for methyl 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate is COC(=O)Cn1cc(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 methyl 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate?

The InChIKey is CQNOZHKESCJWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClFN9O4/c1-50-31(47)20-45-19-21(16-40-45)18-43-10-12-44(13-11-43)30-15-28(29(36)17-39-30)35(49)41-24-6-2-22-3-9-26-32(34(38)48)42-46(33(26)27(22)14-24)25-7-4-23(37)5-8-25/h2,4-8,14-17,19H,3,9-13,18,20H2,1H3,(H2,38,48)(H,41,49).

What are the key properties of methyl 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate?

methyl 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate has a molecular weight of 698.16 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[4-[4-[[3-carbamoyl-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazol-8-yl]carbamoyl]-5-chloro-2-pyridinyl]piperazin-1-yl]methyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 53316877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).