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

C41H42F3N5O5 — CID 171767711

IUPACtert-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
SMILESCOc1ccc(COc2c(F)cc(C(=O)NCC3CCC(n4cc5ccc(-c6ccc7c(n6)CN(C(=O)OC(C)(C)C)C7)cc5n4)CC3)c(F)c2F)cc1
InChIInChI=1S/C41H42F3N5O5/c1-41(2,3)54-40(51)48-20-27-11-16-33(46-35(27)22-48)26-9-10-28-21-49(47-34(28)17-26)29-12-5-24(6-13-29)19-45-39(50)31-18-32(42)38(37(44)36(31)43)53-23-25-7-14-30(52-4)15-8-25/h7-11,14-18,21,24,29H,5-6,12-13,19-20,22-23H2,1-4H3,(H,45,50)
InChIKeyXJDADYJHENJRIW-UHFFFAOYSA-N
MW741.81 g/mol
LogP8.52
Rot. Bonds9

About 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

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 (PubChem CID 171767711) has the molecular formula C41H42F3N5O5 and a molecular weight of 741.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171767711
Molecular FormulaC41H42F3N5O5
Molecular Weight741.81 g/mol
Exact Mass741.31
IUPAC Nametert-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
SMILESCOc1ccc(COc2c(F)cc(C(=O)NCC3CCC(n4cc5ccc(-c6ccc7c(n6)CN(C(=O)OC(C)(C)C)C7)cc5n4)CC3)c(F)c2F)cc1
InChIInChI=1S/C41H42F3N5O5/c1-41(2,3)54-40(51)48-20-27-11-16-33(46-35(27)22-48)26-9-10-28-21-49(47-34(28)17-26)29-12-5-24(6-13-29)19-45-39(50)31-18-32(42)38(37(44)36(31)43)53-23-25-7-14-30(52-4)15-8-25/h7-11,14-18,21,24,29H,5-6,12-13,19-20,22-23H2,1-4H3,(H,45,50)
InChIKeyXJDADYJHENJRIW-UHFFFAOYSA-N
XLogP8.52
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.81
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(COc2c(F)cc(C(=O)NCC3CCC(n4cc5ccc(-c6ccc7c(n6)CN(C(=O)OC(C)(C)C)C7)cc5n4)CC3)c(F)c2F)cc1.
What is the InChIKey of 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?
The InChIKey is XJDADYJHENJRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F3N5O5/c1-41(2,3)54-40(51)48-20-27-11-16-33(46-35(27)22-48)26-9-10-28-21-49(47-34(28)17-26)29-12-5-24(6-13-29)19-45-39(50)31-18-32(42)38(37(44)36(31)43)53-23-25-7-14-30(52-4)15-8-25/h7-11,14-18,21,24,29H,5-6,12-13,19-20,22-23H2,1-4H3,(H,45,50).
What are the key properties of 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?
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 has a molecular weight of 741.81 g/mol, XLogP of 8.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171767711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).