(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one

C151H224F8N22O4 — CID 158361878

About (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one

(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one (PubChem CID 158361878) has the molecular formula C151H224F8N22O4 and a molecular weight of 2563.59 g/mol. Its IUPAC name is (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one.

Molecular Properties

• Compound Name: (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one
• PubChem CID: 158361878
• Molecular Formula: C151H224F8N22O4
• Molecular Weight: 2563.59 g/mol
• Exact Mass: 2561.79
• IUPAC Name: (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one
• SMILES: CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C)ccn3)c2)CC1.CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1.CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1
• InChI: InChI=1S/C39H57F2N5O.C38H57F2N5O.C37H56F2N6O.C37H54F2N6O/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;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-37(46)44-24-20-32(21-25-44)33-28-35(42-34-27-31(2)19-23-41-34)43-36(29-33)45-26-22-38(39,40)30-45;2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(46)44-24-20-31(21-25-44)32-28-34(42-33-27-30(2)19-23-40-33)43-36(41-32)45-26-22-37(38,39)29-45/h8-9,11-12,20,24,28-30,33H,4-7,10,13-19,21-23,25-27,31H2,1-3H3;10-11,19,23,27-29,32H,3-9,12-18,20-22,24-26,30H2,1-2H3,(H,41,42,43);10-11,19,23,27-28,31H,3-9,12-18,20-22,24-26,29H2,1-2H3,(H,40,41,42,43);7-8,10-11,19,23,27-28,31H,3-6,9,12-18,20-22,24-26,29H2,1-2H3,(H,40,41,42,43)/b9-8+,12-11-;2*11-10-;8-7+,11-10-
• InChIKey: GTONGKOIANBFHR-WUCOMATDSA-N
• XLogP: 38.84
• TPSA: 262.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 74
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2563.59
LogP ≤ 5	38.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one?

The IUPAC name of (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one (CID 158361878) is (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one.

What is the SMILES notation for (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one?

The canonical SMILES for (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one is CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C)ccn3)c2)CC1.CCCCC/C=C/C/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1.CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)CC1.

What is the InChIKey of (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one?

The InChIKey is GTONGKOIANBFHR-WUCOMATDSA-N. The full InChI is InChI=1S/C39H57F2N5O.C38H57F2N5O.C37H56F2N6O.C37H54F2N6O/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;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-37(46)44-24-20-32(21-25-44)33-28-35(42-34-27-31(2)19-23-41-34)43-36(29-33)45-26-22-38(39,40)30-45;2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(46)44-24-20-31(21-25-44)32-28-34(42-33-27-30(2)19-23-40-33)43-36(41-32)45-26-22-37(38,39)29-45/h8-9,11-12,20,24,28-30,33H,4-7,10,13-19,21-23,25-27,31H2,1-3H3;10-11,19,23,27-29,32H,3-9,12-18,20-22,24-26,30H2,1-2H3,(H,41,42,43);10-11,19,23,27-28,31H,3-9,12-18,20-22,24-26,29H2,1-2H3,(H,40,41,42,43);7-8,10-11,19,23,27-28,31H,3-6,9,12-18,20-22,24-26,29H2,1-2H3,(H,40,41,42,43)/b9-8+,12-11-;2*11-10-;8-7+,11-10-.

What are the key properties of (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one?

(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one has a molecular weight of 2563.59 g/mol, XLogP of 38.84, 74 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]octadec-9-en-1-one;(9Z,12E)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadeca-9,12-dien-1-one;(Z)-1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]octadec-9-en-1-one is sourced from PubChem (CID 158361878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).