[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C25H28FN5O2 — CID 130366883

IUPAC[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3ccc(F)nc3CC3CC3)n(C)c12
InChIInChI=1S/C25H28FN5O2/c1-30-23-18(29-24(30)16-6-8-21(26)28-17(16)9-13-3-4-13)10-15(11-20(23)33-2)25(32)31-12-14-5-7-19(31)22(14)27/h6,8,10-11,13-14,19,22H,3-5,7,9,12,27H2,1-2H3/t14-,19-,22-/m1/s1
InChIKeyKJYKIROOYZOYSK-JSVDNDDVSA-N
MW449.53 g/mol
LogP3.30
Rot. Bonds5

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 130366883) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID130366883
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3ccc(F)nc3CC3CC3)n(C)c12
InChIInChI=1S/C25H28FN5O2/c1-30-23-18(29-24(30)16-6-8-21(26)28-17(16)9-13-3-4-13)10-15(11-20(23)33-2)25(32)31-12-14-5-7-19(31)22(14)27/h6,8,10-11,13-14,19,22H,3-5,7,9,12,27H2,1-2H3/t14-,19-,22-/m1/s1
InChIKeyKJYKIROOYZOYSK-JSVDNDDVSA-N
XLogP3.30
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 130366883) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3ccc(F)nc3CC3CC3)n(C)c12.
What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is KJYKIROOYZOYSK-JSVDNDDVSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-30-23-18(29-24(30)16-6-8-21(26)28-17(16)9-13-3-4-13)10-15(11-20(23)33-2)25(32)31-12-14-5-7-19(31)22(14)27/h6,8,10-11,13-14,19,22H,3-5,7,9,12,27H2,1-2H3/t14-,19-,22-/m1/s1.
What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 449.53 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[2-(cyclopropylmethyl)-6-fluoro-3-pyridinyl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 130366883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).