tert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate

C45H47F3N4O5 — CID 171767553

IUPACtert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1ccc(COc2c(F)cc(C(=O)NCC3CCC(n4nc5cc(-c6ccc7c(c6)CN(C(=O)OC(C)(C)C)C7)ccc5c4C4CC4)CC3)c(F)c2F)cc1
InChIInChI=1S/C45H47F3N4O5/c1-45(2,3)57-44(54)51-23-31-12-11-29(19-32(31)24-51)30-13-18-35-38(20-30)50-52(41(35)28-9-10-28)33-14-5-26(6-15-33)22-49-43(53)36-21-37(46)42(40(48)39(36)47)56-25-27-7-16-34(55-4)17-8-27/h7-8,11-13,16-21,26,28,33H,5-6,9-10,14-15,22-25H2,1-4H3,(H,49,53)
InChIKeyDYRVRWWKUMEEAI-UHFFFAOYSA-N
MW780.89 g/mol
LogP10.00
Rot. Bonds10

About tert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 171767553) has the molecular formula C45H47F3N4O5 and a molecular weight of 780.89 g/mol. Its IUPAC name is tert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID171767553
Molecular FormulaC45H47F3N4O5
Molecular Weight780.89 g/mol
Exact Mass780.35
IUPAC Nametert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1ccc(COc2c(F)cc(C(=O)NCC3CCC(n4nc5cc(-c6ccc7c(c6)CN(C(=O)OC(C)(C)C)C7)ccc5c4C4CC4)CC3)c(F)c2F)cc1
InChIInChI=1S/C45H47F3N4O5/c1-45(2,3)57-44(54)51-23-31-12-11-29(19-32(31)24-51)30-13-18-35-38(20-30)50-52(41(35)28-9-10-28)33-14-5-26(6-15-33)22-49-43(53)36-21-37(46)42(40(48)39(36)47)56-25-27-7-16-34(55-4)17-8-27/h7-8,11-13,16-21,26,28,33H,5-6,9-10,14-15,22-25H2,1-4H3,(H,49,53)
InChIKeyDYRVRWWKUMEEAI-UHFFFAOYSA-N
XLogP10.00
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.89
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze tert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 171767711
2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[(4-methylcyclohexyl)methyl]benzamide
CID 171801997
2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide
CID 171469303
methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate
CID 171767714
(2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 171767818
tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280448
tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 171785762
methyl 2-cyclopropyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 126617375
3,5-difluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methyl]benzamide
CID 171469223
tert-butyl (3R)-3-[4-amino-3-[4-[[(2-fluoro-5-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 140784379
tert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate
CID 145464557
tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate (CID 171767553) is tert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate is COc1ccc(COc2c(F)cc(C(=O)NCC3CCC(n4nc5cc(-c6ccc7c(c6)CN(C(=O)OC(C)(C)C)C7)ccc5c4C4CC4)CC3)c(F)c2F)cc1.
What is the InChIKey of tert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is DYRVRWWKUMEEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47F3N4O5/c1-45(2,3)57-44(54)51-23-31-12-11-29(19-32(31)24-51)30-13-18-35-38(20-30)50-52(41(35)28-9-10-28)33-14-5-26(6-15-33)22-49-43(53)36-21-37(46)42(40(48)39(36)47)56-25-27-7-16-34(55-4)17-8-27/h7-8,11-13,16-21,26,28,33H,5-6,9-10,14-15,22-25H2,1-4H3,(H,49,53).
What are the key properties of tert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 780.89 g/mol, XLogP of 10.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-cyclopropyl-2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 171767553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).