tert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate

C33H36F3N5O5 — CID 171839716

IUPACtert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate
SMILESCC[C@H](c1nc2cc(F)c(-c3cnc4c(c3)OCC4(C)NC(=O)OC(C)(C)C)cc2n1-c1c(C=O)cccc1OC(F)F)N(C)C
InChIInChI=1S/C33H36F3N5O5/c1-8-23(40(6)7)29-38-22-14-21(34)20(13-24(22)41(29)27-18(16-42)10-9-11-25(27)45-30(35)36)19-12-26-28(37-15-19)33(5,17-44-26)39-31(43)46-32(2,3)4/h9-16,23,30H,8,17H2,1-7H3,(H,39,43)/t23-,33?/m1/s1
InChIKeySJPAUNYFXHQMQE-PXWGLLCJSA-N
MW639.68 g/mol
LogP6.79
Rot. Bonds9

About tert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate

tert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate (PubChem CID 171839716) has the molecular formula C33H36F3N5O5 and a molecular weight of 639.68 g/mol. Its IUPAC name is tert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate
PubChem CID171839716
Molecular FormulaC33H36F3N5O5
Molecular Weight639.68 g/mol
Exact Mass639.27
IUPAC Nametert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate
SMILESCC[C@H](c1nc2cc(F)c(-c3cnc4c(c3)OCC4(C)NC(=O)OC(C)(C)C)cc2n1-c1c(C=O)cccc1OC(F)F)N(C)C
InChIInChI=1S/C33H36F3N5O5/c1-8-23(40(6)7)29-38-22-14-21(34)20(13-24(22)41(29)27-18(16-42)10-9-11-25(27)45-30(35)36)19-12-26-28(37-15-19)33(5,17-44-26)39-31(43)46-32(2,3)4/h9-16,23,30H,8,17H2,1-7H3,(H,39,43)/t23-,33?/m1/s1
InChIKeySJPAUNYFXHQMQE-PXWGLLCJSA-N
XLogP6.79
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate
CID 171805734
2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171805774
2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 175632293
3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde
CID 171806128
2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171643407
2-[6-[2-(3-aminocyclobutyl)ethynyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171805800
CID 171643831
CID 171643831
(1R,11R)-5-[(3R)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-6-fluoro-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171839601
3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde
CID 174338044
2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde
CID 177154609
2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde
CID 177154686
ethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate
CID 121263715

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate (CID 171839716) is tert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate is CC[C@H](c1nc2cc(F)c(-c3cnc4c(c3)OCC4(C)NC(=O)OC(C)(C)C)cc2n1-c1c(C=O)cccc1OC(F)F)N(C)C.
What is the InChIKey of tert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate?
The InChIKey is SJPAUNYFXHQMQE-PXWGLLCJSA-N. The full InChI is InChI=1S/C33H36F3N5O5/c1-8-23(40(6)7)29-38-22-14-21(34)20(13-24(22)41(29)27-18(16-42)10-9-11-25(27)45-30(35)36)19-12-26-28(37-15-19)33(5,17-44-26)39-31(43)46-32(2,3)4/h9-16,23,30H,8,17H2,1-7H3,(H,39,43)/t23-,33?/m1/s1.
What are the key properties of tert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate?
tert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate has a molecular weight of 639.68 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate is sourced from PubChem (CID 171839716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).