4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

C31H27F3N6O2 — CID 135339361

IUPAC4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2cc3nnn(CC4(O)CCC4)c3c(F)c2F)cc1F
InChIInChI=1S/C31H27F3N6O2/c32-23-11-16(2-3-18(23)14-35)21-10-17(30(41)40-19-5-7-26(40)24(36)12-19)4-6-20(21)22-13-25-29(28(34)27(22)33)39(38-37-25)15-31(42)8-1-9-31/h2-4,6,10-11,13,19,24,26,42H,1,5,7-9,12,15,36H2/t19-,24+,26+/m1/s1
InChIKeyPCLPAQXUOFYFAK-LUPFDQBXSA-N
MW572.59 g/mol
LogP4.67
Rot. Bonds5

About 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339361) has the molecular formula C31H27F3N6O2 and a molecular weight of 572.59 g/mol. Its IUPAC name is 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339361
Molecular FormulaC31H27F3N6O2
Molecular Weight572.59 g/mol
Exact Mass572.21
IUPAC Name4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2cc3nnn(CC4(O)CCC4)c3c(F)c2F)cc1F
InChIInChI=1S/C31H27F3N6O2/c32-23-11-16(2-3-18(23)14-35)21-10-17(30(41)40-19-5-7-26(40)24(36)12-19)4-6-20(21)22-13-25-29(28(34)27(22)33)39(38-37-25)15-31(42)8-1-9-31/h2-4,6,10-11,13,19,24,26,42H,1,5,7-9,12,15,36H2/t19-,24+,26+/m1/s1
InChIKeyPCLPAQXUOFYFAK-LUPFDQBXSA-N
XLogP4.67
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile with MolForge

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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-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-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-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339361) is 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-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-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-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-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2cc3nnn(CC4(O)CCC4)c3c(F)c2F)cc1F.
What is the InChIKey of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is PCLPAQXUOFYFAK-LUPFDQBXSA-N. The full InChI is InChI=1S/C31H27F3N6O2/c32-23-11-16(2-3-18(23)14-35)21-10-17(30(41)40-19-5-7-26(40)24(36)12-19)4-6-20(21)22-13-25-29(28(34)27(22)33)39(38-37-25)15-31(42)8-1-9-31/h2-4,6,10-11,13,19,24,26,42H,1,5,7-9,12,15,36H2/t19-,24+,26+/m1/s1.
What are the key properties of 4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 572.59 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).