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

C37H38ClFN10O3 — CID 53326097

IUPAC8-[[5-chloro-2-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCC(C)NC(=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/C37H38ClFN10O3/c1-22(2)43-33(50)21-48-20-23(17-42-48)19-46-11-13-47(14-12-46)32-16-30(31(38)18-41-32)37(52)44-26-7-3-24-4-10-28-34(36(40)51)45-49(35(28)29(24)15-26)27-8-5-25(39)6-9-27/h3,5-9,15-18,20,22H,4,10-14,19,21H2,1-2H3,(H2,40,51)(H,43,50)(H,44,52)
InChIKeyCHDZQVKEMRHNOW-UHFFFAOYSA-N
MW725.23 g/mol
LogP4.22
Rot. Bonds10

About 8-[[5-chloro-2-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]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-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 53326097) has the molecular formula C37H38ClFN10O3 and a molecular weight of 725.23 g/mol. Its IUPAC name is 8-[[5-chloro-2-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]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-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID53326097
Molecular FormulaC37H38ClFN10O3
Molecular Weight725.23 g/mol
Exact Mass724.28
IUPAC Name8-[[5-chloro-2-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCC(C)NC(=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/C37H38ClFN10O3/c1-22(2)43-33(50)21-48-20-23(17-42-48)19-46-11-13-47(14-12-46)32-16-30(31(38)18-41-32)37(52)44-26-7-3-24-4-10-28-34(36(40)51)45-49(35(28)29(24)15-26)27-8-5-25(39)6-9-27/h3,5-9,15-18,20,22H,4,10-14,19,21H2,1-2H3,(H2,40,51)(H,43,50)(H,44,52)
InChIKeyCHDZQVKEMRHNOW-UHFFFAOYSA-N
XLogP4.22
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.23
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 8-[[5-chloro-2-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]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-oxo-2-(propan-2-ylamino)ethyl]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-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 53326097) is 8-[[5-chloro-2-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]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-oxo-2-(propan-2-ylamino)ethyl]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-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is CC(C)NC(=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-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is CHDZQVKEMRHNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClFN10O3/c1-22(2)43-33(50)21-48-20-23(17-42-48)19-46-11-13-47(14-12-46)32-16-30(31(38)18-41-32)37(52)44-26-7-3-24-4-10-28-34(36(40)51)45-49(35(28)29(24)15-26)27-8-5-25(39)6-9-27/h3,5-9,15-18,20,22H,4,10-14,19,21H2,1-2H3,(H2,40,51)(H,43,50)(H,44,52).
What are the key properties of 8-[[5-chloro-2-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]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-oxo-2-(propan-2-ylamino)ethyl]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 725.23 g/mol, XLogP of 4.22, 10 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-oxo-2-(propan-2-ylamino)ethyl]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 53326097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).