[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C37H37FN8O2 — CID 166493307

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnn(C)c5-c5ccc(F)cc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C37H37FN8O2/c1-43-34-28(14-24(16-31(34)48-3)37(47)46-19-23-9-13-29(46)32(23)39)42-36(43)30-15-22-8-12-27(41-35(22)45(30)18-20-4-5-20)26-17-40-44(2)33(26)21-6-10-25(38)11-7-21/h6-8,10-12,14-17,20,23,29,32H,4-5,9,13,18-19,39H2,1-3H3/t23?,29?,32-/m1/s1
InChIKeyJMLWVNXJYFTMCK-KFHGAJFOSA-N
MW644.76 g/mol
LogP5.78
Rot. Bonds7

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493307) has the molecular formula C37H37FN8O2 and a molecular weight of 644.76 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493307
Molecular FormulaC37H37FN8O2
Molecular Weight644.76 g/mol
Exact Mass644.30
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnn(C)c5-c5ccc(F)cc5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C37H37FN8O2/c1-43-34-28(14-24(16-31(34)48-3)37(47)46-19-23-9-13-29(46)32(23)39)42-36(43)30-15-22-8-12-27(41-35(22)45(30)18-20-4-5-20)26-17-40-44(2)33(26)21-6-10-25(38)11-7-21/h6-8,10-12,14-17,20,23,29,32H,4-5,9,13,18-19,39H2,1-3H3/t23?,29?,32-/m1/s1
InChIKeyJMLWVNXJYFTMCK-KFHGAJFOSA-N
XLogP5.78
TPSA109.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493307) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cnn(C)c5-c5ccc(F)cc5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is JMLWVNXJYFTMCK-KFHGAJFOSA-N. The full InChI is InChI=1S/C37H37FN8O2/c1-43-34-28(14-24(16-31(34)48-3)37(47)46-19-23-9-13-29(46)32(23)39)42-36(43)30-15-22-8-12-27(41-35(22)45(30)18-20-4-5-20)26-17-40-44(2)33(26)21-6-10-25(38)11-7-21/h6-8,10-12,14-17,20,23,29,32H,4-5,9,13,18-19,39H2,1-3H3/t23?,29?,32-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 644.76 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).