2,6-difluoro-4-isocyanatopyridine;2,6-difluoropyridin-4-amine;bis((6S)-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]butan-1-one

C61H59F20N17O8 — CID 157253905

About 2,6-difluoro-4-isocyanatopyridine;2,6-difluoropyridin-4-amine;bis((6S)-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]butan-1-one

2,6-difluoro-4-isocyanatopyridine;2,6-difluoropyridin-4-amine;bis((6S)-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]butan-1-one (PubChem CID 157253905) has the molecular formula C61H59F20N17O8 and a molecular weight of 1538.21 g/mol. Its IUPAC name is 2,6-difluoro-4-isocyanatopyridine;2,6-difluoropyridin-4-amine;bis((6S)-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]butan-1-one.

Molecular Properties

• Compound Name: 2,6-difluoro-4-isocyanatopyridine;2,6-difluoropyridin-4-amine;bis((6S)-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]butan-1-one
• PubChem CID: 157253905
• Molecular Formula: C61H59F20N17O8
• Molecular Weight: 1538.21 g/mol
• Exact Mass: 1537.44
• IUPAC Name: 2,6-difluoro-4-isocyanatopyridine;2,6-difluoropyridin-4-amine;bis((6S)-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]butan-1-one
• SMILES: C[C@H]1Cn2ncc(C(=O)C[C@H](C)C(F)(F)F)c2CN1.C[C@H]1Cn2ncc(C(=O)C[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1cc(F)nc(F)c1.C[C@H]1Cn2ncc(C(=O)C[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1cc(F)nc(F)c1.Nc1cc(F)nc(F)c1.O=C(O)C(F)(F)F.O=C=Nc1cc(F)nc(F)c1
• InChI: InChI=1S/2C18H18F5N5O2.C12H16F3N3O.C6H2F2N2O.C5H4F2N2.C2HF3O2/c2*1-9(18(21,22)23)3-14(29)12-6-24-28-7-10(2)27(8-13(12)28)17(30)25-11-4-15(19)26-16(20)5-11;1-7(12(13,14)15)3-11(19)9-4-17-18-6-8(2)16-5-10(9)18;7-5-1-4(9-3-11)2-6(8)10-5;6-4-1-3(8)2-5(7)9-4;3-2(4,5)1(6)7/h2*4-6,9-10H,3,7-8H2,1-2H3,(H,25,26,30);4,7-8,16H,3,5-6H2,1-2H3;1-2H;1-2H,(H2,8,9);(H,6,7)/t2*9-,10-;7-,8-;;;/m000.../s1
• InChIKey: IUAUPEZDORLYMU-CYXLONGVSA-N
• XLogP: 12.58
• TPSA: 325.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.21
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-isocyanatopyridine;2,6-difluoropyridin-4-amine;bis((6S)-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]butan-1-one?

The IUPAC name of 2,6-difluoro-4-isocyanatopyridine;2,6-difluoropyridin-4-amine;bis((6S)-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]butan-1-one (CID 157253905) is 2,6-difluoro-4-isocyanatopyridine;2,6-difluoropyridin-4-amine;bis((6S)-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]butan-1-one.

What is the SMILES notation for 2,6-difluoro-4-isocyanatopyridine;2,6-difluoropyridin-4-amine;bis((6S)-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]butan-1-one?

The canonical SMILES for 2,6-difluoro-4-isocyanatopyridine;2,6-difluoropyridin-4-amine;bis((6S)-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]butan-1-one is C[C@H]1Cn2ncc(C(=O)C[C@H](C)C(F)(F)F)c2CN1.C[C@H]1Cn2ncc(C(=O)C[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1cc(F)nc(F)c1.C[C@H]1Cn2ncc(C(=O)C[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1cc(F)nc(F)c1.Nc1cc(F)nc(F)c1.O=C(O)C(F)(F)F.O=C=Nc1cc(F)nc(F)c1.

What is the InChIKey of 2,6-difluoro-4-isocyanatopyridine;2,6-difluoropyridin-4-amine;bis((6S)-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]butan-1-one?

The InChIKey is IUAUPEZDORLYMU-CYXLONGVSA-N. The full InChI is InChI=1S/2C18H18F5N5O2.C12H16F3N3O.C6H2F2N2O.C5H4F2N2.C2HF3O2/c2*1-9(18(21,22)23)3-14(29)12-6-24-28-7-10(2)27(8-13(12)28)17(30)25-11-4-15(19)26-16(20)5-11;1-7(12(13,14)15)3-11(19)9-4-17-18-6-8(2)16-5-10(9)18;7-5-1-4(9-3-11)2-6(8)10-5;6-4-1-3(8)2-5(7)9-4;3-2(4,5)1(6)7/h2*4-6,9-10H,3,7-8H2,1-2H3,(H,25,26,30);4,7-8,16H,3,5-6H2,1-2H3;1-2H;1-2H,(H2,8,9);(H,6,7)/t2*9-,10-;7-,8-;;;/m000.../s1.

What are the key properties of 2,6-difluoro-4-isocyanatopyridine;2,6-difluoropyridin-4-amine;bis((6S)-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]butan-1-one?

2,6-difluoro-4-isocyanatopyridine;2,6-difluoropyridin-4-amine;bis((6S)-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]butan-1-one has a molecular weight of 1538.21 g/mol, XLogP of 12.58, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-4-isocyanatopyridine;2,6-difluoropyridin-4-amine;bis((6S)-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]butan-1-one is sourced from PubChem (CID 157253905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).