2-[[4-[6-[[(2S)-3,3-dicyclopropyl-2-[[2-(1-fluoropropan-2-yl)pyrazole-3-carbonyl]amino]propanoyl]amino]-2-fluoro-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium

C33H46F2N7O3S+ — CID 163828028

About 2-[[4-[6-[[(2S)-3,3-dicyclopropyl-2-[[2-(1-fluoropropan-2-yl)pyrazole-3-carbonyl]amino]propanoyl]amino]-2-fluoro-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium

2-[[4-[6-[[(2S)-3,3-dicyclopropyl-2-[[2-(1-fluoropropan-2-yl)pyrazole-3-carbonyl]amino]propanoyl]amino]-2-fluoro-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium (PubChem CID 163828028) has the molecular formula C33H46F2N7O3S+ and a molecular weight of 658.84 g/mol. Its IUPAC name is 2-[[4-[6-[[(2S)-3,3-dicyclopropyl-2-[[2-(1-fluoropropan-2-yl)pyrazole-3-carbonyl]amino]propanoyl]amino]-2-fluoro-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium.

Molecular Properties

• Compound Name: 2-[[4-[6-[[(2S)-3,3-dicyclopropyl-2-[[2-(1-fluoropropan-2-yl)pyrazole-3-carbonyl]amino]propanoyl]amino]-2-fluoro-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium
• PubChem CID: 163828028
• Molecular Formula: C33H46F2N7O3S+
• Molecular Weight: 658.84 g/mol
• Exact Mass: 658.33
• IUPAC Name: 2-[[4-[6-[[(2S)-3,3-dicyclopropyl-2-[[2-(1-fluoropropan-2-yl)pyrazole-3-carbonyl]amino]propanoyl]amino]-2-fluoro-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium
• SMILES: Cc1nn(COCC[S+](C)C(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)CF)C(C2CC2)C2CC2)nc1F
• InChI: InChI=1S/C33H45F2N7O3S/c1-19(2)46(6)16-15-45-18-41-22(5)28(21(4)40-41)25-11-12-27(37-31(25)35)38-33(44)30(29(23-7-8-23)24-9-10-24)39-32(43)26-13-14-36-42(26)20(3)17-34/h11-14,19-20,23-24,29-30H,7-10,15-18H2,1-6H3,(H-,37,38,39,43,44)/p+1/t20?,30-,46?/m0/s1
• InChIKey: OBGAPVYNBWADOG-OTIVUIHOSA-O
• XLogP: 5.23
• TPSA: 115.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.84
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[(2S)-3,3-dicyclopropyl-2-[[2-(1-fluoropropan-2-yl)pyrazole-3-carbonyl]amino]propanoyl]amino]-2-fluoro-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium?

The IUPAC name of 2-[[4-[6-[[(2S)-3,3-dicyclopropyl-2-[[2-(1-fluoropropan-2-yl)pyrazole-3-carbonyl]amino]propanoyl]amino]-2-fluoro-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium (CID 163828028) is 2-[[4-[6-[[(2S)-3,3-dicyclopropyl-2-[[2-(1-fluoropropan-2-yl)pyrazole-3-carbonyl]amino]propanoyl]amino]-2-fluoro-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium.

What is the SMILES notation for 2-[[4-[6-[[(2S)-3,3-dicyclopropyl-2-[[2-(1-fluoropropan-2-yl)pyrazole-3-carbonyl]amino]propanoyl]amino]-2-fluoro-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium?

The canonical SMILES for 2-[[4-[6-[[(2S)-3,3-dicyclopropyl-2-[[2-(1-fluoropropan-2-yl)pyrazole-3-carbonyl]amino]propanoyl]amino]-2-fluoro-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium is Cc1nn(COCC[S+](C)C(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)CF)C(C2CC2)C2CC2)nc1F.

What is the InChIKey of 2-[[4-[6-[[(2S)-3,3-dicyclopropyl-2-[[2-(1-fluoropropan-2-yl)pyrazole-3-carbonyl]amino]propanoyl]amino]-2-fluoro-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium?

The InChIKey is OBGAPVYNBWADOG-OTIVUIHOSA-O. The full InChI is InChI=1S/C33H45F2N7O3S/c1-19(2)46(6)16-15-45-18-41-22(5)28(21(4)40-41)25-11-12-27(37-31(25)35)38-33(44)30(29(23-7-8-23)24-9-10-24)39-32(43)26-13-14-36-42(26)20(3)17-34/h11-14,19-20,23-24,29-30H,7-10,15-18H2,1-6H3,(H-,37,38,39,43,44)/p+1/t20?,30-,46?/m0/s1.

What are the key properties of 2-[[4-[6-[[(2S)-3,3-dicyclopropyl-2-[[2-(1-fluoropropan-2-yl)pyrazole-3-carbonyl]amino]propanoyl]amino]-2-fluoro-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium?

2-[[4-[6-[[(2S)-3,3-dicyclopropyl-2-[[2-(1-fluoropropan-2-yl)pyrazole-3-carbonyl]amino]propanoyl]amino]-2-fluoro-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium has a molecular weight of 658.84 g/mol, XLogP of 5.23, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[(2S)-3,3-dicyclopropyl-2-[[2-(1-fluoropropan-2-yl)pyrazole-3-carbonyl]amino]propanoyl]amino]-2-fluoro-3-pyridinyl]-3,5-dimethylpyrazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium is sourced from PubChem (CID 163828028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).