tert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C39H43FN8O4 — CID 156697353

IUPACtert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1c(F)cccc1C(=O)N1CC2CN(c3ccc(-c4cc(OCCN5CC6CC5CN6C(=O)OC(C)(C)C)cn5ncc(C#N)c45)cn3)CC2C1
InChIInChI=1S/C39H43FN8O4/c1-24-32(6-5-7-34(24)40)37(49)46-19-27-17-45(18-28(27)20-46)35-9-8-25(15-42-35)33-13-31(23-48-36(33)26(14-41)16-43-48)51-11-10-44-21-30-12-29(44)22-47(30)38(50)52-39(2,3)4/h5-9,13,15-16,23,27-30H,10-12,17-22H2,1-4H3
InChIKeyATXAUMNCMOGVLL-UHFFFAOYSA-N
MW706.82 g/mol
LogP5.00
Rot. Bonds7

About tert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 156697353) has the molecular formula C39H43FN8O4 and a molecular weight of 706.82 g/mol. Its IUPAC name is tert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID156697353
Molecular FormulaC39H43FN8O4
Molecular Weight706.82 g/mol
Exact Mass706.34
IUPAC Nametert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1c(F)cccc1C(=O)N1CC2CN(c3ccc(-c4cc(OCCN5CC6CC5CN6C(=O)OC(C)(C)C)cn5ncc(C#N)c45)cn3)CC2C1
InChIInChI=1S/C39H43FN8O4/c1-24-32(6-5-7-34(24)40)37(49)46-19-27-17-45(18-28(27)20-46)35-9-8-25(15-42-35)33-13-31(23-48-36(33)26(14-41)16-43-48)51-11-10-44-21-30-12-29(44)22-47(30)38(50)52-39(2,3)4/h5-9,13,15-16,23,27-30H,10-12,17-22H2,1-4H3
InChIKeyATXAUMNCMOGVLL-UHFFFAOYSA-N
XLogP5.00
TPSA119.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.82
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

US10144734, Example 92
CID 134434595
US10144734, Example 93
CID 134434596
US10144734, Example 303
CID 134434708
US10144734, Example 383
CID 134434741
US10144734, Example 441
CID 134434785
US10144734, Example 56
CID 134434837
US10144734, Example 64
CID 134434842
US10144734, Example 65
CID 134434844
US10144734, Example 616
CID 134434860
US10144734, Example 62
CID 134434980
US10144734, Example 226
CID 134435004
US10144734, Example 234
CID 134435009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 156697353) is tert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1c(F)cccc1C(=O)N1CC2CN(c3ccc(-c4cc(OCCN5CC6CC5CN6C(=O)OC(C)(C)C)cn5ncc(C#N)c45)cn3)CC2C1.
What is the InChIKey of tert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ATXAUMNCMOGVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN8O4/c1-24-32(6-5-7-34(24)40)37(49)46-19-27-17-45(18-28(27)20-46)35-9-8-25(15-42-35)33-13-31(23-48-36(33)26(14-41)16-43-48)51-11-10-44-21-30-12-29(44)22-47(30)38(50)52-39(2,3)4/h5-9,13,15-16,23,27-30H,10-12,17-22H2,1-4H3.
What are the key properties of tert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 706.82 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[3-cyano-4-[6-[5-(3-fluoro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 156697353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).