(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate;[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate

C122H154F17N21O19 — CID 159259781

About (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate;[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate

(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate;[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate (PubChem CID 159259781) has the molecular formula C122H154F17N21O19 and a molecular weight of 2541.67 g/mol. Its IUPAC name is (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate;[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate.

Molecular Properties

• Compound Name: (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate;[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate
• PubChem CID: 159259781
• Molecular Formula: C122H154F17N21O19
• Molecular Weight: 2541.67 g/mol
• Exact Mass: 2540.15
• IUPAC Name: (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate;[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate
• SMILES: CC(OC(=O)CO)C(=O)OCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)n2)CC1.CC(OC(=O)COC(=O)CO)C(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C(F)(F)F)ccn3)c2)CC1.CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C)ccn3)c2)CC1.COCC(=O)OCC(=O)OC(C)C(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C(F)(F)F)ccn3)c2)CC1
• InChI: InChI=1S/C39H59F2N5O.C29H34F5N5O6.C28H32F5N5O6.C26H29F5N6O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38(47)45-25-21-33(22-26-45)34-29-36(44(3)35-28-32(2)20-24-42-35)43-37(30-34)46-27-23-39(40,41)31-46;1-18(45-26(41)16-44-25(40)15-43-3)27(42)38-9-5-19(6-10-38)20-12-23(36-24(13-20)39-11-7-28(30,31)17-39)37(2)22-14-21(4-8-35-22)29(32,33)34;1-17(44-25(41)15-43-24(40)14-39)26(42)37-8-4-18(5-9-37)19-11-22(35-23(12-19)38-10-6-27(29,30)16-38)36(2)21-13-20(3-7-34-21)28(31,32)33;1-15(43-22(40)12-38)23(41)42-13-21(39)36-7-3-16(4-8-36)18-11-20(34-19-10-17(2-6-32-19)26(29,30)31)35-24(33-18)37-9-5-25(27,28)14-37/h11-12,20,24,28-30,33H,4-10,13-19,21-23,25-27,31H2,1-3H3;4,8,12-14,18-19H,5-7,9-11,15-17H2,1-3H3;3,7,11-13,17-18,39H,4-6,8-10,14-16H2,1-2H3;2,6,10-11,15-16,38H,3-5,7-9,12-14H2,1H3,(H,32,33,34,35)/b12-11-
• InChIKey: KWIXGYIAJFANGZ-XSMOKHOMSA-N
• XLogP: 20.01
• TPSA: 439.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 47
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2541.67
LogP ≤ 5	20.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate;[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate?

The IUPAC name of (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate;[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate (CID 159259781) is (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate;[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate.

What is the SMILES notation for (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate;[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate?

The canonical SMILES for (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate;[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate is CC(OC(=O)CO)C(=O)OCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)n2)CC1.CC(OC(=O)COC(=O)CO)C(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C(F)(F)F)ccn3)c2)CC1.CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C)ccn3)c2)CC1.COCC(=O)OCC(=O)OC(C)C(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C(F)(F)F)ccn3)c2)CC1.

What is the InChIKey of (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate;[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate?

The InChIKey is KWIXGYIAJFANGZ-XSMOKHOMSA-N. The full InChI is InChI=1S/C39H59F2N5O.C29H34F5N5O6.C28H32F5N5O6.C26H29F5N6O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38(47)45-25-21-33(22-26-45)34-29-36(44(3)35-28-32(2)20-24-42-35)43-37(30-34)46-27-23-39(40,41)31-46;1-18(45-26(41)16-44-25(40)15-43-3)27(42)38-9-5-19(6-10-38)20-12-23(36-24(13-20)39-11-7-28(30,31)17-39)37(2)22-14-21(4-8-35-22)29(32,33)34;1-17(44-25(41)15-43-24(40)14-39)26(42)37-8-4-18(5-9-37)19-11-22(35-23(12-19)38-10-6-27(29,30)16-38)36(2)21-13-20(3-7-34-21)28(31,32)33;1-15(43-22(40)12-38)23(41)42-13-21(39)36-7-3-16(4-8-36)18-11-20(34-19-10-17(2-6-32-19)26(29,30)31)35-24(33-18)37-9-5-25(27,28)14-37/h11-12,20,24,28-30,33H,4-10,13-19,21-23,25-27,31H2,1-3H3;4,8,12-14,18-19H,5-7,9-11,15-17H2,1-3H3;3,7,11-13,17-18,39H,4-6,8-10,14-16H2,1-2H3;2,6,10-11,15-16,38H,3-5,7-9,12-14H2,1H3,(H,32,33,34,35)/b12-11-;;;.

What are the key properties of (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate;[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate?

(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate;[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate has a molecular weight of 2541.67 g/mol, XLogP of 20.01, 47 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-hydroxyacetate;[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate;[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] 2-(2-hydroxyacetyl)oxypropanoate is sourced from PubChem (CID 159259781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).