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

C35H34ClFN10O3 — CID 53319546

IUPAC8-[[5-chloro-2-[4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCNC(=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/C35H34ClFN10O3/c1-39-31(48)20-46-19-21(16-41-46)18-44-10-12-45(13-11-44)30-15-28(29(36)17-40-30)35(50)42-24-6-2-22-3-9-26-32(34(38)49)43-47(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,(H2,38,49)(H,39,48)(H,42,50)
InChIKeyQMYHDDOAZHTSGO-UHFFFAOYSA-N
MW697.18 g/mol
LogP3.44
Rot. Bonds9

About 8-[[5-chloro-2-[4-[[1-[2-(methylamino)-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-(methylamino)-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 53319546) has the molecular formula C35H34ClFN10O3 and a molecular weight of 697.18 g/mol. Its IUPAC name is 8-[[5-chloro-2-[4-[[1-[2-(methylamino)-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-(methylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID53319546
Molecular FormulaC35H34ClFN10O3
Molecular Weight697.18 g/mol
Exact Mass696.25
IUPAC Name8-[[5-chloro-2-[4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCNC(=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/C35H34ClFN10O3/c1-39-31(48)20-46-19-21(16-41-46)18-44-10-12-45(13-11-44)30-15-28(29(36)17-40-30)35(50)42-24-6-2-22-3-9-26-32(34(38)49)43-47(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,(H2,38,49)(H,39,48)(H,42,50)
InChIKeyQMYHDDOAZHTSGO-UHFFFAOYSA-N
XLogP3.44
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.18
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 8-[[5-chloro-2-[4-[[1-[2-(methylamino)-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-(methylamino)-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-(methylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 53319546) is 8-[[5-chloro-2-[4-[[1-[2-(methylamino)-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-(methylamino)-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-(methylamino)-2-oxoethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is CNC(=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-(methylamino)-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 QMYHDDOAZHTSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClFN10O3/c1-39-31(48)20-46-19-21(16-41-46)18-44-10-12-45(13-11-44)30-15-28(29(36)17-40-30)35(50)42-24-6-2-22-3-9-26-32(34(38)49)43-47(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,(H2,38,49)(H,39,48)(H,42,50).
What are the key properties of 8-[[5-chloro-2-[4-[[1-[2-(methylamino)-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-(methylamino)-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 697.18 g/mol, XLogP of 3.44, 9 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-[2-(methylamino)-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 53319546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).