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

C36H36ClFN10O3 — CID 53318194

IUPAC8-[[5-chloro-2-[4-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCN(C)C(=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/C36H36ClFN10O3/c1-44(2)32(49)21-47-20-22(17-41-47)19-45-11-13-46(14-12-45)31-16-29(30(37)18-40-31)36(51)42-25-7-3-23-4-10-27-33(35(39)50)43-48(34(27)28(23)15-25)26-8-5-24(38)6-9-26/h3,5-9,15-18,20H,4,10-14,19,21H2,1-2H3,(H2,39,50)(H,42,51)
InChIKeyFDTCEVMDYIUCHS-UHFFFAOYSA-N
MW711.20 g/mol
LogP3.78
Rot. Bonds9

About 8-[[5-chloro-2-[4-[[1-[2-(dimethylamino)-2-oxoethyl]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-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 53318194) has the molecular formula C36H36ClFN10O3 and a molecular weight of 711.20 g/mol. Its IUPAC name is 8-[[5-chloro-2-[4-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[[5-chloro-2-[4-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID53318194
Molecular FormulaC36H36ClFN10O3
Molecular Weight711.20 g/mol
Exact Mass710.26
IUPAC Name8-[[5-chloro-2-[4-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCN(C)C(=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/C36H36ClFN10O3/c1-44(2)32(49)21-47-20-22(17-41-47)19-45-11-13-46(14-12-45)31-16-29(30(37)18-40-31)36(51)42-25-7-3-23-4-10-27-33(35(39)50)43-48(34(27)28(23)15-25)26-8-5-24(38)6-9-26/h3,5-9,15-18,20H,4,10-14,19,21H2,1-2H3,(H2,39,50)(H,42,51)
InChIKeyFDTCEVMDYIUCHS-UHFFFAOYSA-N
XLogP3.78
TPSA147.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.20
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-2-[4-[[1-[2-(dimethylamino)-2-oxoethyl]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-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 53318194) is 8-[[5-chloro-2-[4-[[1-[2-(dimethylamino)-2-oxoethyl]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-(dimethylamino)-2-oxoethyl]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-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is CN(C)C(=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 8-[[5-chloro-2-[4-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is FDTCEVMDYIUCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClFN10O3/c1-44(2)32(49)21-47-20-22(17-41-47)19-45-11-13-46(14-12-45)31-16-29(30(37)18-40-31)36(51)42-25-7-3-23-4-10-27-33(35(39)50)43-48(34(27)28(23)15-25)26-8-5-24(38)6-9-26/h3,5-9,15-18,20H,4,10-14,19,21H2,1-2H3,(H2,39,50)(H,42,51).
What are the key properties of 8-[[5-chloro-2-[4-[[1-[2-(dimethylamino)-2-oxoethyl]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-(dimethylamino)-2-oxoethyl]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 711.20 g/mol, XLogP of 3.78, 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-(dimethylamino)-2-oxoethyl]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 53318194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).