6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile

C32H27F2N7O2 — CID 135339410

IUPAC6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2cc3nnn(CC4(O)CCC4)c3c(C#N)c2F)cc1F
InChIInChI=1S/C32H27F2N7O2/c33-25-11-17(2-3-19(25)14-35)22-10-18(31(42)41-20-5-7-28(41)26(37)12-20)4-6-21(22)23-13-27-30(24(15-36)29(23)34)40(39-38-27)16-32(43)8-1-9-32/h2-4,6,10-11,13,20,26,28,43H,1,5,7-9,12,16,37H2/t20-,26+,28+/m1/s1
InChIKeyUMTQCKXKWKBLCT-PBZMZIQDSA-N
MW579.61 g/mol
LogP4.41
Rot. Bonds5

About 6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile

6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile (PubChem CID 135339410) has the molecular formula C32H27F2N7O2 and a molecular weight of 579.61 g/mol. Its IUPAC name is 6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile.

Molecular Properties

Compound Name6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile
PubChem CID135339410
Molecular FormulaC32H27F2N7O2
Molecular Weight579.61 g/mol
Exact Mass579.22
IUPAC Name6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2cc3nnn(CC4(O)CCC4)c3c(C#N)c2F)cc1F
InChIInChI=1S/C32H27F2N7O2/c33-25-11-17(2-3-19(25)14-35)22-10-18(31(42)41-20-5-7-28(41)26(37)12-20)4-6-21(22)23-13-27-30(24(15-36)29(23)34)40(39-38-27)16-32(43)8-1-9-32/h2-4,6,10-11,13,20,26,28,43H,1,5,7-9,12,16,37H2/t20-,26+,28+/m1/s1
InChIKeyUMTQCKXKWKBLCT-PBZMZIQDSA-N
XLogP4.41
TPSA144.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.61
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile?
The IUPAC name of 6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile (CID 135339410) is 6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile.
What is the SMILES notation for 6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile?
The canonical SMILES for 6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile is N#Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3[C@@H](N)C4)ccc2-c2cc3nnn(CC4(O)CCC4)c3c(C#N)c2F)cc1F.
What is the InChIKey of 6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile?
The InChIKey is UMTQCKXKWKBLCT-PBZMZIQDSA-N. The full InChI is InChI=1S/C32H27F2N7O2/c33-25-11-17(2-3-19(25)14-35)22-10-18(31(42)41-20-5-7-28(41)26(37)12-20)4-6-21(22)23-13-27-30(24(15-36)29(23)34)40(39-38-27)16-32(43)8-1-9-32/h2-4,6,10-11,13,20,26,28,43H,1,5,7-9,12,16,37H2/t20-,26+,28+/m1/s1.
What are the key properties of 6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile?
6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile has a molecular weight of 579.61 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-[(1-hydroxycyclobutyl)methyl]benzotriazole-4-carbonitrile is sourced from PubChem (CID 135339410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).