1-[2-[[4-[6-(2-amino-3-pyridinyl)-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one

C33H31FN8O — CID 177316359

About 1-[2-[[4-[6-(2-amino-3-pyridinyl)-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one

1-[2-[[4-[6-(2-amino-3-pyridinyl)-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one (PubChem CID 177316359) has the molecular formula C33H31FN8O and a molecular weight of 574.66 g/mol. Its IUPAC name is 1-[2-[[4-[6-(2-amino-3-pyridinyl)-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[[4-[6-(2-amino-3-pyridinyl)-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one
• PubChem CID: 177316359
• Molecular Formula: C33H31FN8O
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.26
• IUPAC Name: 1-[2-[[4-[6-(2-amino-3-pyridinyl)-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC2(CC1)CN(Cc1ccc(-n3c(-c4cccnc4N)cc4ncc(-c5ccc(F)cn5)nc43)cc1)C2
• InChI: InChI=1S/C33H31FN8O/c1-2-30(43)41-14-11-33(12-15-41)20-40(21-33)19-22-5-8-24(9-6-22)42-29(25-4-3-13-36-31(25)35)16-27-32(42)39-28(18-38-27)26-10-7-23(34)17-37-26/h2-10,13,16-18H,1,11-12,14-15,19-21H2,(H2,35,36)
• InChIKey: YKDQJVPVBJHXEE-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 106.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[6-(2-amino-3-pyridinyl)-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-[[4-[6-(2-amino-3-pyridinyl)-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one (CID 177316359) is 1-[2-[[4-[6-(2-amino-3-pyridinyl)-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-[[4-[6-(2-amino-3-pyridinyl)-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-[[4-[6-(2-amino-3-pyridinyl)-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one is C=CC(=O)N1CCC2(CC1)CN(Cc1ccc(-n3c(-c4cccnc4N)cc4ncc(-c5ccc(F)cn5)nc43)cc1)C2.

What is the InChIKey of 1-[2-[[4-[6-(2-amino-3-pyridinyl)-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one?

The InChIKey is YKDQJVPVBJHXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN8O/c1-2-30(43)41-14-11-33(12-15-41)20-40(21-33)19-22-5-8-24(9-6-22)42-29(25-4-3-13-36-31(25)35)16-27-32(42)39-28(18-38-27)26-10-7-23(34)17-37-26/h2-10,13,16-18H,1,11-12,14-15,19-21H2,(H2,35,36).

What are the key properties of 1-[2-[[4-[6-(2-amino-3-pyridinyl)-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one?

1-[2-[[4-[6-(2-amino-3-pyridinyl)-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one has a molecular weight of 574.66 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[6-(2-amino-3-pyridinyl)-3-(5-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyrazin-5-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one is sourced from PubChem (CID 177316359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).