5-chloro-4-iodo-N-(2-methylpyrazol-3-yl)pyridin-2-amine;7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane

C58H72BCl2F2IN12O6 — CID 159540768

About 5-chloro-4-iodo-N-(2-methylpyrazol-3-yl)pyridin-2-amine;7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane

5-chloro-4-iodo-N-(2-methylpyrazol-3-yl)pyridin-2-amine;7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane (PubChem CID 159540768) has the molecular formula C58H72BCl2F2IN12O6 and a molecular weight of 1279.91 g/mol. Its IUPAC name is 5-chloro-4-iodo-N-(2-methylpyrazol-3-yl)pyridin-2-amine;7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane.

Molecular Properties

• Compound Name: 5-chloro-4-iodo-N-(2-methylpyrazol-3-yl)pyridin-2-amine;7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane
• PubChem CID: 159540768
• Molecular Formula: C58H72BCl2F2IN12O6
• Molecular Weight: 1279.91 g/mol
• Exact Mass: 1278.42
• IUPAC Name: 5-chloro-4-iodo-N-(2-methylpyrazol-3-yl)pyridin-2-amine;7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane
• SMILES: C.C.C.C.CC1(C)OB(c2cc3n(c2)CCN(Cc2cc(F)ccc2CO)C3=O)OC1(C)C.Cn1nccc1Nc1cc(-c2cc3n(c2)CCN(Cc2cc(F)ccc2CO)C3=O)c(Cl)cn1.Cn1nccc1Nc1cc(I)c(Cl)cn1
• InChI: InChI=1S/C24H22ClFN6O2.C21H26BFN2O4.C9H8ClIN4.4CH4/c1-30-23(4-5-28-30)29-22-10-19(20(25)11-27-22)17-9-21-24(34)32(7-6-31(21)13-17)12-16-8-18(26)3-2-15(16)14-33;1-20(2)21(3,4)29-22(28-20)16-10-18-19(27)25(8-7-24(18)12-16)11-15-9-17(23)6-5-14(15)13-26;1-15-9(2-3-13-15)14-8-4-7(11)6(10)5-12-8;;;;/h2-5,8-11,13,33H,6-7,12,14H2,1H3,(H,27,29);5-6,9-10,12,26H,7-8,11,13H2,1-4H3;2-5H,1H3,(H,12,14);4*1H4
• InChIKey: MEECXXOPYHQXOM-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 194.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.91
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-iodo-N-(2-methylpyrazol-3-yl)pyridin-2-amine;7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane?

The IUPAC name of 5-chloro-4-iodo-N-(2-methylpyrazol-3-yl)pyridin-2-amine;7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane (CID 159540768) is 5-chloro-4-iodo-N-(2-methylpyrazol-3-yl)pyridin-2-amine;7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane.

What is the SMILES notation for 5-chloro-4-iodo-N-(2-methylpyrazol-3-yl)pyridin-2-amine;7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane?

The canonical SMILES for 5-chloro-4-iodo-N-(2-methylpyrazol-3-yl)pyridin-2-amine;7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane is C.C.C.C.CC1(C)OB(c2cc3n(c2)CCN(Cc2cc(F)ccc2CO)C3=O)OC1(C)C.Cn1nccc1Nc1cc(-c2cc3n(c2)CCN(Cc2cc(F)ccc2CO)C3=O)c(Cl)cn1.Cn1nccc1Nc1cc(I)c(Cl)cn1.

What is the InChIKey of 5-chloro-4-iodo-N-(2-methylpyrazol-3-yl)pyridin-2-amine;7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane?

The InChIKey is MEECXXOPYHQXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2.C21H26BFN2O4.C9H8ClIN4.4CH4/c1-30-23(4-5-28-30)29-22-10-19(20(25)11-27-22)17-9-21-24(34)32(7-6-31(21)13-17)12-16-8-18(26)3-2-15(16)14-33;1-20(2)21(3,4)29-22(28-20)16-10-18-19(27)25(8-7-24(18)12-16)11-15-9-17(23)6-5-14(15)13-26;1-15-9(2-3-13-15)14-8-4-7(11)6(10)5-12-8;;;;/h2-5,8-11,13,33H,6-7,12,14H2,1H3,(H,27,29);5-6,9-10,12,26H,7-8,11,13H2,1-4H3;2-5H,1H3,(H,12,14);4*1H4.

What are the key properties of 5-chloro-4-iodo-N-(2-methylpyrazol-3-yl)pyridin-2-amine;7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane?

5-chloro-4-iodo-N-(2-methylpyrazol-3-yl)pyridin-2-amine;7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane has a molecular weight of 1279.91 g/mol, XLogP of 11.40, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-iodo-N-(2-methylpyrazol-3-yl)pyridin-2-amine;7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;methane is sourced from PubChem (CID 159540768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).