ethyl 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

C36H35ClFN9O4 — CID 53324817

IUPACethyl 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
SMILESCCOC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIInChI=1S/C36H35ClFN9O4/c1-2-51-32(48)21-46-20-22(17-41-46)19-44-11-13-45(14-12-44)31-16-29(30(37)18-40-31)36(50)42-25-7-3-23-4-10-27-33(35(39)49)43-47(34(27)28(23)15-25)26-8-5-24(38)6-9-26/h3,5-9,15-18,20H,2,4,10-14,19,21H2,1H3,(H2,39,49)(H,42,50)
InChIKeyULNPMBOQFCHIKJ-UHFFFAOYSA-N
MW712.19 g/mol
LogP4.26
Rot. Bonds10

About ethyl 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

ethyl 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 53324817) has the molecular formula C36H35ClFN9O4 and a molecular weight of 712.19 g/mol. Its IUPAC name is ethyl 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 Nameethyl 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 CID53324817
Molecular FormulaC36H35ClFN9O4
Molecular Weight712.19 g/mol
Exact Mass711.25
IUPAC Nameethyl 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
SMILESCCOC(=O)Cn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIInChI=1S/C36H35ClFN9O4/c1-2-51-32(48)21-46-20-22(17-41-46)19-44-11-13-45(14-12-44)31-16-29(30(37)18-40-31)36(50)42-25-7-3-23-4-10-27-33(35(39)49)43-47(34(27)28(23)15-25)26-8-5-24(38)6-9-26/h3,5-9,15-18,20H,2,4,10-14,19,21H2,1H3,(H2,39,49)(H,42,50)
InChIKeyULNPMBOQFCHIKJ-UHFFFAOYSA-N
XLogP4.26
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.19
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 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 53324817) is ethyl 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 ethyl 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 ethyl 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 CCOC(=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 ethyl 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 ULNPMBOQFCHIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClFN9O4/c1-2-51-32(48)21-46-20-22(17-41-46)19-44-11-13-45(14-12-44)31-16-29(30(37)18-40-31)36(50)42-25-7-3-23-4-10-27-33(35(39)49)43-47(34(27)28(23)15-25)26-8-5-24(38)6-9-26/h3,5-9,15-18,20H,2,4,10-14,19,21H2,1H3,(H2,39,49)(H,42,50).
What are the key properties of ethyl 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?
ethyl 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 712.19 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 53324817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).