tert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate

C37H39F2N7O5 — CID 142411565

IUPACtert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3c(-c4cnn(C)c4)ncc(-c4cc(F)cc(F)c4)c3N3CC[C@@H]4[C@H](C3)OC(C)(C)N4C(=O)OC(C)(C)C)nc12
InChIInChI=1S/C37H39F2N7O5/c1-36(2,3)51-35(48)46-27-11-12-45(19-28(27)50-37(46,4)5)32-25(20-13-22(38)15-23(39)14-20)17-40-30(21-16-41-44(6)18-21)29(32)33-42-26-10-8-9-24(31(26)43-33)34(47)49-7/h8-10,13-18,27-28H,11-12,19H2,1-7H3,(H,42,43)/t27-,28+/m1/s1
InChIKeyGMXSGEPZJDCDJR-IZLXSDGUSA-N
MW699.76 g/mol
LogP6.71
Rot. Bonds5

About tert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate

tert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate (PubChem CID 142411565) has the molecular formula C37H39F2N7O5 and a molecular weight of 699.76 g/mol. Its IUPAC name is tert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate
PubChem CID142411565
Molecular FormulaC37H39F2N7O5
Molecular Weight699.76 g/mol
Exact Mass699.30
IUPAC Nametert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3c(-c4cnn(C)c4)ncc(-c4cc(F)cc(F)c4)c3N3CC[C@@H]4[C@H](C3)OC(C)(C)N4C(=O)OC(C)(C)C)nc12
InChIInChI=1S/C37H39F2N7O5/c1-36(2,3)51-35(48)46-27-11-12-45(19-28(27)50-37(46,4)5)32-25(20-13-22(38)15-23(39)14-20)17-40-30(21-16-41-44(6)18-21)29(32)33-42-26-10-8-9-24(31(26)43-33)34(47)49-7/h8-10,13-18,27-28H,11-12,19H2,1-7H3,(H,42,43)/t27-,28+/m1/s1
InChIKeyGMXSGEPZJDCDJR-IZLXSDGUSA-N
XLogP6.71
TPSA127.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.76
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate with MolForge

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Related Compounds

ethyl 6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate
CID 118710523
ethyl 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate
CID 118710524
ethyl 2-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-4-carboxylate
CID 118710525
ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710527
ethyl 2-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-4-carboxylate
CID 118710526
ethyl 5-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710528
ethyl 6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710529
ethyl 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710530
2-(5-isoquinolin-4-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzoimidazole-4-carboxylic acid methyl ester
CID 136118032
US10807952, Cmp No. 76
CID 126622663
US20240025884, Example 463
CID 170672770
methyl 2-[[(3S,4R)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-benzimidazole-5-carboxylate
CID 75410804

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate (CID 142411565) is tert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate is COC(=O)c1cccc2[nH]c(-c3c(-c4cnn(C)c4)ncc(-c4cc(F)cc(F)c4)c3N3CC[C@@H]4[C@H](C3)OC(C)(C)N4C(=O)OC(C)(C)C)nc12.
What is the InChIKey of tert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate?
The InChIKey is GMXSGEPZJDCDJR-IZLXSDGUSA-N. The full InChI is InChI=1S/C37H39F2N7O5/c1-36(2,3)51-35(48)46-27-11-12-45(19-28(27)50-37(46,4)5)32-25(20-13-22(38)15-23(39)14-20)17-40-30(21-16-41-44(6)18-21)29(32)33-42-26-10-8-9-24(31(26)43-33)34(47)49-7/h8-10,13-18,27-28H,11-12,19H2,1-7H3,(H,42,43)/t27-,28+/m1/s1.
What are the key properties of tert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate?
tert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate has a molecular weight of 699.76 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate is sourced from PubChem (CID 142411565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).