4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile

C29H24F3N5O — CID 135339648

IUPAC4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1cnc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21
InChIInChI=1S/C29H24F3N5O/c1-36-14-35-25-12-23(26(31)27(32)28(25)36)21-7-4-16(8-22(21)15-2-3-17(13-33)24(30)9-15)29(38)37-19-5-6-20(37)11-18(34)10-19/h2-4,7-9,12,14,18-20H,5-6,10-11,34H2,1H3/t18?,19-,20+
InChIKeyOGAPEPDSBJKEMJ-IHWFROFDSA-N
MW515.54 g/mol
LogP5.29
Rot. Bonds3

About 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile

4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339648) has the molecular formula C29H24F3N5O and a molecular weight of 515.54 g/mol. Its IUPAC name is 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339648
Molecular FormulaC29H24F3N5O
Molecular Weight515.54 g/mol
Exact Mass515.19
IUPAC Name4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1cnc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21
InChIInChI=1S/C29H24F3N5O/c1-36-14-35-25-12-23(26(31)27(32)28(25)36)21-7-4-16(8-22(21)15-2-3-17(13-33)24(30)9-15)29(38)37-19-5-6-20(37)11-18(34)10-19/h2-4,7-9,12,14,18-20H,5-6,10-11,34H2,1H3/t18?,19-,20+
InChIKeyOGAPEPDSBJKEMJ-IHWFROFDSA-N
XLogP5.29
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile (CID 135339648) is 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile is Cn1cnc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21.
What is the InChIKey of 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is OGAPEPDSBJKEMJ-IHWFROFDSA-N. The full InChI is InChI=1S/C29H24F3N5O/c1-36-14-35-25-12-23(26(31)27(32)28(25)36)21-7-4-16(8-22(21)15-2-3-17(13-33)24(30)9-15)29(38)37-19-5-6-20(37)11-18(34)10-19/h2-4,7-9,12,14,18-20H,5-6,10-11,34H2,1H3/t18?,19-,20+.
What are the key properties of 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 515.54 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).