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

C37H40ClFN10O2 — CID 53322168

IUPAC8-[[5-chloro-2-[4-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCN(C)CCCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIInChI=1S/C37H40ClFN10O2/c1-45(2)12-3-13-48-23-24(20-42-48)22-46-14-16-47(17-15-46)33-19-31(32(38)21-41-33)37(51)43-27-8-4-25-5-11-29-34(36(40)50)44-49(35(29)30(25)18-27)28-9-6-26(39)7-10-28/h4,6-10,18-21,23H,3,5,11-17,22H2,1-2H3,(H2,40,50)(H,43,51)
InChIKeyXUUJEVQPTANGLC-UHFFFAOYSA-N
MW711.25 g/mol
LogP4.65
Rot. Bonds11

About 8-[[5-chloro-2-[4-[[1-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 53322168) has the molecular formula C37H40ClFN10O2 and a molecular weight of 711.25 g/mol. Its IUPAC name is 8-[[5-chloro-2-[4-[[1-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID53322168
Molecular FormulaC37H40ClFN10O2
Molecular Weight711.25 g/mol
Exact Mass710.30
IUPAC Name8-[[5-chloro-2-[4-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCN(C)CCCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1
InChIInChI=1S/C37H40ClFN10O2/c1-45(2)12-3-13-48-23-24(20-42-48)22-46-14-16-47(17-15-46)33-19-31(32(38)21-41-33)37(51)43-27-8-4-25-5-11-29-34(36(40)50)44-49(35(29)30(25)18-27)28-9-6-26(39)7-10-28/h4,6-10,18-21,23H,3,5,11-17,22H2,1-2H3,(H2,40,50)(H,43,51)
InChIKeyXUUJEVQPTANGLC-UHFFFAOYSA-N
XLogP4.65
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.25
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-[[5-chloro-2-[4-[[1-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 53322168) is 8-[[5-chloro-2-[4-[[1-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is CN(C)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-[3-(dimethylamino)propyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is XUUJEVQPTANGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClFN10O2/c1-45(2)12-3-13-48-23-24(20-42-48)22-46-14-16-47(17-15-46)33-19-31(32(38)21-41-33)37(51)43-27-8-4-25-5-11-29-34(36(40)50)44-49(35(29)30(25)18-27)28-9-6-26(39)7-10-28/h4,6-10,18-21,23H,3,5,11-17,22H2,1-2H3,(H2,40,50)(H,43,51).
What are the key properties of 8-[[5-chloro-2-[4-[[1-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]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 711.25 g/mol, XLogP of 4.65, 11 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-[3-(dimethylamino)propyl]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 53322168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).