2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine

C55H53F4N13O5 — CID 160609723

About 2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine

2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine (PubChem CID 160609723) has the molecular formula C55H53F4N13O5 and a molecular weight of 1052.11 g/mol. Its IUPAC name is 2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine.

Molecular Properties

• Compound Name: 2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine
• PubChem CID: 160609723
• Molecular Formula: C55H53F4N13O5
• Molecular Weight: 1052.11 g/mol
• Exact Mass: 1051.42
• IUPAC Name: 2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine
• SMILES: Cn1cc(-c2cnc(CCC(F)(F)c3ccccc3)c(=O)n2CC(=O)CCc2cc3cnccc3[nH]2)cn1.Cn1cc(-c2cnc(CCC(F)(F)c3ccccc3)c(=O)n2CC(=O)O)cn1.NCc1cc2cnccc2[nH]1
• InChI: InChI=1S/C28H26F2N6O2.C19H18F2N4O3.C8H9N3/c1-35-17-20(15-33-35)26-16-32-25(9-11-28(29,30)21-5-3-2-4-6-21)27(38)36(26)18-23(37)8-7-22-13-19-14-31-12-10-24(19)34-22;1-24-11-13(9-23-24)16-10-22-15(18(28)25(16)12-17(26)27)7-8-19(20,21)14-5-3-2-4-6-14;9-4-7-3-6-5-10-2-1-8(6)11-7/h2-6,10,12-17,34H,7-9,11,18H2,1H3;2-6,9-11H,7-8,12H2,1H3,(H,26,27);1-3,5,11H,4,9H2
• InChIKey: RFIVDRBSJJDQRT-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 243.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.11
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine?

The IUPAC name of 2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine (CID 160609723) is 2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine.

What is the SMILES notation for 2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine?

The canonical SMILES for 2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine is Cn1cc(-c2cnc(CCC(F)(F)c3ccccc3)c(=O)n2CC(=O)CCc2cc3cnccc3[nH]2)cn1.Cn1cc(-c2cnc(CCC(F)(F)c3ccccc3)c(=O)n2CC(=O)O)cn1.NCc1cc2cnccc2[nH]1.

What is the InChIKey of 2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine?

The InChIKey is RFIVDRBSJJDQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O2.C19H18F2N4O3.C8H9N3/c1-35-17-20(15-33-35)26-16-32-25(9-11-28(29,30)21-5-3-2-4-6-21)27(38)36(26)18-23(37)8-7-22-13-19-14-31-12-10-24(19)34-22;1-24-11-13(9-23-24)16-10-22-15(18(28)25(16)12-17(26)27)7-8-19(20,21)14-5-3-2-4-6-14;9-4-7-3-6-5-10-2-1-8(6)11-7/h2-6,10,12-17,34H,7-9,11,18H2,1H3;2-6,9-11H,7-8,12H2,1H3,(H,26,27);1-3,5,11H,4,9H2.

What are the key properties of 2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine?

2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine has a molecular weight of 1052.11 g/mol, XLogP of 7.92, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine is sourced from PubChem (CID 160609723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).