tert-butyl 3-fluoro-4-[[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-ium-1-ylidene]methyl]piperidine-1-carboxylate

C33H44FN8O4+ — CID 123856410

About tert-butyl 3-fluoro-4-[[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-ium-1-ylidene]methyl]piperidine-1-carboxylate

tert-butyl 3-fluoro-4-[[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-ium-1-ylidene]methyl]piperidine-1-carboxylate (PubChem CID 123856410) has the molecular formula C33H44FN8O4+ and a molecular weight of 635.77 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-ium-1-ylidene]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-fluoro-4-[[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-ium-1-ylidene]methyl]piperidine-1-carboxylate
• PubChem CID: 123856410
• Molecular Formula: C33H44FN8O4+
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.35
• IUPAC Name: tert-butyl 3-fluoro-4-[[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-ium-1-ylidene]methyl]piperidine-1-carboxylate
• SMILES: Cc1cc(-c2ccnc(NC3=C[N+](=CC4CCN(C(=O)OC(C)(C)C)CC4F)N=C3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
• InChI: InChI=1S/C33H43FN8O4/c1-21(2)45-27-18-41(19-27)31(43)36-14-24-8-7-23(13-22(24)3)29-9-11-35-30(39-29)38-26-15-37-42(17-26)16-25-10-12-40(20-28(25)34)32(44)46-33(4,5)6/h7-9,11,13,15-17,21,25,27-28H,10,12,14,18-20H2,1-6H3,(H-,35,36,38,39,43)/p+1
• InChIKey: KDGSJISONASMIA-UHFFFAOYSA-O
• XLogP: 4.70
• TPSA: 124.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-ium-1-ylidene]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-fluoro-4-[[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-ium-1-ylidene]methyl]piperidine-1-carboxylate (CID 123856410) is tert-butyl 3-fluoro-4-[[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-ium-1-ylidene]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-fluoro-4-[[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-ium-1-ylidene]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-fluoro-4-[[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-ium-1-ylidene]methyl]piperidine-1-carboxylate is Cc1cc(-c2ccnc(NC3=C[N+](=CC4CCN(C(=O)OC(C)(C)C)CC4F)N=C3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1.

What is the InChIKey of tert-butyl 3-fluoro-4-[[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-ium-1-ylidene]methyl]piperidine-1-carboxylate?

The InChIKey is KDGSJISONASMIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H43FN8O4/c1-21(2)45-27-18-41(19-27)31(43)36-14-24-8-7-23(13-22(24)3)29-9-11-35-30(39-29)38-26-15-37-42(17-26)16-25-10-12-40(20-28(25)34)32(44)46-33(4,5)6/h7-9,11,13,15-17,21,25,27-28H,10,12,14,18-20H2,1-6H3,(H-,35,36,38,39,43)/p+1.

What are the key properties of tert-butyl 3-fluoro-4-[[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-ium-1-ylidene]methyl]piperidine-1-carboxylate?

tert-butyl 3-fluoro-4-[[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-ium-1-ylidene]methyl]piperidine-1-carboxylate has a molecular weight of 635.77 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-fluoro-4-[[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-ium-1-ylidene]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 123856410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).