4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile

C32H31F2N3O3 — CID 155883766

IUPAC4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)CC1OCc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C32H31F2N3O3/c1-32(2,39)14-30-24-13-27(34)25(10-20(24)16-40-30)22-7-5-18(31(38)37-21-6-8-29(37)28(36)12-21)9-23(22)17-3-4-19(15-35)26(33)11-17/h3-5,7,9-11,13,21,28-30,39H,6,8,12,14,16,36H2,1-2H3/t21-,28+,29+,30?/m1/s1
InChIKeyYAQNFNLWEOULGW-FCBADODBSA-N
MW543.61 g/mol
LogP5.61
Rot. Bonds5

About 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 155883766) has the molecular formula C32H31F2N3O3 and a molecular weight of 543.61 g/mol. Its IUPAC name is 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID155883766
Molecular FormulaC32H31F2N3O3
Molecular Weight543.61 g/mol
Exact Mass543.23
IUPAC Name4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)CC1OCc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C32H31F2N3O3/c1-32(2,39)14-30-24-13-27(34)25(10-20(24)16-40-30)22-7-5-18(31(38)37-21-6-8-29(37)28(36)12-21)9-23(22)17-3-4-19(15-35)26(33)11-17/h3-5,7,9-11,13,21,28-30,39H,6,8,12,14,16,36H2,1-2H3/t21-,28+,29+,30?/m1/s1
InChIKeyYAQNFNLWEOULGW-FCBADODBSA-N
XLogP5.61
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

US10723742, Example 143
CID 135339349
US10723742, Example 166
CID 135339830
US11510915, Example 155
CID 166594674
US10723742, Example 182
CID 135339449
US11510915, Example 140
CID 135339485
US10723742, Example 137
CID 135339578
US10723742, Example 227
CID 135339723
US10723742, Example 208
CID 155883765
(1R,8S)-12-(2,4-difluorophenyl)-N-[(3R)-pyrrolidin-3-yl]-15-oxatetracyclo[6.6.1.02,7.09,14]-pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 124132005
(1R,8S)-12-(2,4-difluorophenyl)-N-[(3S)-pyrrolidin-3-yl]-15-oxatetracyclo[6.6.1.02,7.09,14]-pentadeca-2,4,6,9,11,13-hexaene-4-carboxamide
CID 124132006
4-[5-(3-Aminopyrrolidine-1-carbonyl)-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339487
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(1,3-dihydro-2-benzofuran-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339576

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile (CID 155883766) is 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)CC1OCc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4[C@@H](N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is YAQNFNLWEOULGW-FCBADODBSA-N. The full InChI is InChI=1S/C32H31F2N3O3/c1-32(2,39)14-30-24-13-27(34)25(10-20(24)16-40-30)22-7-5-18(31(38)37-21-6-8-29(37)28(36)12-21)9-23(22)17-3-4-19(15-35)26(33)11-17/h3-5,7,9-11,13,21,28-30,39H,6,8,12,14,16,36H2,1-2H3/t21-,28+,29+,30?/m1/s1.
What are the key properties of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 543.61 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 155883766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).