tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate

C35H33Cl2F3N6O5 — CID 170972135

IUPACtert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCOc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3C(F)(F)F)nn1-c1cc(Cl)cc(Cl)c1)CC2
InChIInChI=1S/C35H33Cl2F3N6O5/c1-34(2,3)51-33(49)44-7-8-45(28(17-44)35(38,39)40)32(48)29-24-6-5-18-10-27(50-4)25(19-9-20(31(41)47)16-42-15-19)14-26(18)30(24)46(43-29)23-12-21(36)11-22(37)13-23/h9-16,28H,5-8,17H2,1-4H3,(H2,41,47)/t28-/m0/s1
InChIKeyXTSDFLBEZDYOQX-NDEPHWFRSA-N
MW745.59 g/mol
LogP6.74
Rot. Bonds5

About tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 170972135) has the molecular formula C35H33Cl2F3N6O5 and a molecular weight of 745.59 g/mol. Its IUPAC name is tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID170972135
Molecular FormulaC35H33Cl2F3N6O5
Molecular Weight745.59 g/mol
Exact Mass744.18
IUPAC Nametert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCOc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3C(F)(F)F)nn1-c1cc(Cl)cc(Cl)c1)CC2
InChIInChI=1S/C35H33Cl2F3N6O5/c1-34(2,3)51-33(49)44-7-8-45(28(17-44)35(38,39)40)32(48)29-24-6-5-18-10-27(50-4)25(19-9-20(31(41)47)16-42-15-19)14-26(18)30(24)46(43-29)23-12-21(36)11-22(37)13-23/h9-16,28H,5-8,17H2,1-4H3,(H2,41,47)/t28-/m0/s1
InChIKeyXTSDFLBEZDYOQX-NDEPHWFRSA-N
XLogP6.74
TPSA132.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.59
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate
CID 170972091
tert-butyl 6-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
CID 170972118
5-[1-(3,5-dichlorophenyl)-7-methoxy-3-(3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
CID 170972115
5-[1-(3,5-dichlorophenyl)-3-(2-ethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
CID 170971777
5-[1-(3,5-dichlorophenyl)-3-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
CID 170971929
N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 170971844
[1-(3,5-dichlorophenyl)-7-methoxy-8-pyridin-3-yl-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
CID 170971859
5-[3-[cyclopropylidene-(3,3-dimethylmorpholin-4-yl)methyl]-1-(3,5-dichlorophenyl)-7-methoxy-5H-isochromeno[4,3-c]pyrazol-8-yl]pyridine-3-carboxamide
CID 170972127
5-[3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-1-pyrimidin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
CID 170972012
5-[1-(3,5-dichlorophenyl)-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
CID 170972100
5-[1-butyl-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
CID 170971986
3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid
CID 118615250

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate (CID 170972135) is tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate is COc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3C(F)(F)F)nn1-c1cc(Cl)cc(Cl)c1)CC2.
What is the InChIKey of tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is XTSDFLBEZDYOQX-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H33Cl2F3N6O5/c1-34(2,3)51-33(49)44-7-8-45(28(17-44)35(38,39)40)32(48)29-24-6-5-18-10-27(50-4)25(19-9-20(31(41)47)16-42-15-19)14-26(18)30(24)46(43-29)23-12-21(36)11-22(37)13-23/h9-16,28H,5-8,17H2,1-4H3,(H2,41,47)/t28-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 745.59 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 170972135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).