3-[3-chloro-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-6-(trifluoromethyl)indazol-1-yl]piperidine-2,6-dione

C30H35ClF5N9O4S — CID 178017488

About 3-[3-chloro-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-6-(trifluoromethyl)indazol-1-yl]piperidine-2,6-dione

3-[3-chloro-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-6-(trifluoromethyl)indazol-1-yl]piperidine-2,6-dione (PubChem CID 178017488) has the molecular formula C30H35ClF5N9O4S and a molecular weight of 748.18 g/mol. Its IUPAC name is 3-[3-chloro-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-6-(trifluoromethyl)indazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-chloro-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-6-(trifluoromethyl)indazol-1-yl]piperidine-2,6-dione
• PubChem CID: 178017488
• Molecular Formula: C30H35ClF5N9O4S
• Molecular Weight: 748.18 g/mol
• Exact Mass: 747.21
• IUPAC Name: 3-[3-chloro-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-6-(trifluoromethyl)indazol-1-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(n2nc(Cl)c3cc(N4CCN(CCCS(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)CC4)c(C(F)(F)F)cc32)C(=O)N1
• InChI: InChI=1S/C30H35ClF5N9O4S/c31-26-20-14-24(21(30(34,35)36)15-23(20)45(41-26)22-2-3-25(46)40-27(22)47)43-11-9-42(10-12-43)6-1-13-50(48)44-7-4-18(5-8-44)39-29-37-16-19(17-38-29)49-28(32)33/h14-18,22,28H,1-13H2,(H,37,38,39)(H,40,46,47)
• InChIKey: AJBISWDCCIEUDX-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.18
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-6-(trifluoromethyl)indazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-chloro-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-6-(trifluoromethyl)indazol-1-yl]piperidine-2,6-dione (CID 178017488) is 3-[3-chloro-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-6-(trifluoromethyl)indazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-chloro-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-6-(trifluoromethyl)indazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-chloro-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-6-(trifluoromethyl)indazol-1-yl]piperidine-2,6-dione is O=C1CCC(n2nc(Cl)c3cc(N4CCN(CCCS(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)CC4)c(C(F)(F)F)cc32)C(=O)N1.

What is the InChIKey of 3-[3-chloro-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-6-(trifluoromethyl)indazol-1-yl]piperidine-2,6-dione?

The InChIKey is AJBISWDCCIEUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF5N9O4S/c31-26-20-14-24(21(30(34,35)36)15-23(20)45(41-26)22-2-3-25(46)40-27(22)47)43-11-9-42(10-12-43)6-1-13-50(48)44-7-4-18(5-8-44)39-29-37-16-19(17-38-29)49-28(32)33/h14-18,22,28H,1-13H2,(H,37,38,39)(H,40,46,47).

What are the key properties of 3-[3-chloro-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-6-(trifluoromethyl)indazol-1-yl]piperidine-2,6-dione?

3-[3-chloro-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-6-(trifluoromethyl)indazol-1-yl]piperidine-2,6-dione has a molecular weight of 748.18 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-[4-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylpropyl]piperazin-1-yl]-6-(trifluoromethyl)indazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 178017488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).