1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C38H43F2N11O4S — CID 177057046

About 1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 177057046) has the molecular formula C38H43F2N11O4S and a molecular weight of 787.90 g/mol. Its IUPAC name is 1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 177057046
• Molecular Formula: C38H43F2N11O4S
• Molecular Weight: 787.90 g/mol
• Exact Mass: 787.32
• IUPAC Name: 1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: [H]/N=C(/C=C\C(=N\[H])c1cccc(S(=O)N2CCC(Nc3ncc(OC(F)F)cn3)CC2)c1)CN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1
• InChI: InChI=1S/C38H43F2N11O4S/c1-48-33-20-25(5-7-31(33)35(47-48)51-18-13-34(52)46-38(51)53)24-9-14-49(15-10-24)23-27(41)6-8-32(42)26-3-2-4-30(19-26)56(54)50-16-11-28(12-17-50)45-37-43-21-29(22-44-37)55-36(39)40/h2-8,19-22,24,28,36,41-42H,9-18,23H2,1H3,(H,43,44,45)(H,46,52,53)/b8-6-,41-27-,42-32-
• InChIKey: FIIXWCWZSUXDCV-XUWDJDSVSA-N
• XLogP: 4.83
• TPSA: 185.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.90
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 177057046) is 1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is [H]/N=C(/C=C\C(=N\[H])c1cccc(S(=O)N2CCC(Nc3ncc(OC(F)F)cn3)CC2)c1)CN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1.

What is the InChIKey of 1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is FIIXWCWZSUXDCV-XUWDJDSVSA-N. The full InChI is InChI=1S/C38H43F2N11O4S/c1-48-33-20-25(5-7-31(33)35(47-48)51-18-13-34(52)46-38(51)53)24-9-14-49(15-10-24)23-27(41)6-8-32(42)26-3-2-4-30(19-26)56(54)50-16-11-28(12-17-50)45-37-43-21-29(22-44-37)55-36(39)40/h2-8,19-22,24,28,36,41-42H,9-18,23H2,1H3,(H,43,44,45)(H,46,52,53)/b8-6-,41-27-,42-32-.

What are the key properties of 1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 787.90 g/mol, XLogP of 4.83, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177057046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).