[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

C₃₃H₃₃FN₆O₃ — CID 156829534

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (PubChem CID 156829534) has the molecular formula C₃₃H₃₃FN₆O₃ and a molecular weight of 580.66 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
• PubChem CID: 156829534
• Molecular Formula: C₃₃H₃₃FN₆O₃
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.26
• IUPAC Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cn2nc(-c3cc4ccc(-c5ccc(O)c(F)c5)nc4n3CC3CC3)c(C)c12
• InChI: InChI=1S/C33H33FN6O3/c1-17-30(37-40-16-22(13-28(43-2)31(17)40)33(42)39-15-21-6-9-25(39)29(21)35)26-12-20-5-8-24(19-7-10-27(41)23(34)11-19)36-32(20)38(26)14-18-3-4-18/h5,7-8,10-13,16,18,21,25,29,41H,3-4,6,9,14-15,35H2,1-2H3/t21?,25?,29-/m1/s1
• InChIKey: ZGYBGKSOBINACM-CXBZOWBPSA-N
• XLogP: 5.15
• TPSA: 110.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?

The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (CID 156829534) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.

What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?

The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cn2nc(-c3cc4ccc(-c5ccc(O)c(F)c5)nc4n3CC3CC3)c(C)c12.

What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?

The InChIKey is ZGYBGKSOBINACM-CXBZOWBPSA-N. The full InChI is InChI=1S/C33H33FN6O3/c1-17-30(37-40-16-22(13-28(43-2)31(17)40)33(42)39-15-21-6-9-25(39)29(21)35)26-12-20-5-8-24(19-7-10-27(41)23(34)11-19)36-32(20)38(26)14-18-3-4-18/h5,7-8,10-13,16,18,21,25,29,41H,3-4,6,9,14-15,35H2,1-2H3/t21?,25?,29-/m1/s1.

What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone has a molecular weight of 580.66 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-fluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is sourced from PubChem (CID 156829534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156829534 — identifiers, structure, computed properties (public domain)

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