N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(2-methylsulfonylethyl)pyrazole-3-carboxamide

C33H48FN7O5S2 — CID 170084920

About N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(2-methylsulfonylethyl)pyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(2-methylsulfonylethyl)pyrazole-3-carboxamide (PubChem CID 170084920) has the molecular formula C33H48FN7O5S2 and a molecular weight of 705.92 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(2-methylsulfonylethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(2-methylsulfonylethyl)pyrazole-3-carboxamide
• PubChem CID: 170084920
• Molecular Formula: C33H48FN7O5S2
• Molecular Weight: 705.92 g/mol
• Exact Mass: 705.31
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(2-methylsulfonylethyl)pyrazole-3-carboxamide
• SMILES: CCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3CCS(C)(=O)=O)C(C3CC3)C3CC3)nc2F)c(C)nn1COCCS(C)(C)C
• InChI: InChI=1S/C33H48FN7O5S2/c1-7-25-28(21(2)39-41(25)20-46-17-19-47(3,4)5)24-12-13-27(36-31(24)34)37-33(43)30(29(22-8-9-22)23-10-11-23)38-32(42)26-14-15-35-40(26)16-18-48(6,44)45/h12-15,22-23,29-30H,7-11,16-20H2,1-6H3,(H,38,42)(H,36,37,43)/t30-/m0/s1
• InChIKey: ILKFGVWMWSDXBY-PMERELPUSA-N
• XLogP: 4.04
• TPSA: 150.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.92
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(2-methylsulfonylethyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(2-methylsulfonylethyl)pyrazole-3-carboxamide (CID 170084920) is N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(2-methylsulfonylethyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(2-methylsulfonylethyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(2-methylsulfonylethyl)pyrazole-3-carboxamide is CCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3CCS(C)(=O)=O)C(C3CC3)C3CC3)nc2F)c(C)nn1COCCS(C)(C)C.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(2-methylsulfonylethyl)pyrazole-3-carboxamide?

The InChIKey is ILKFGVWMWSDXBY-PMERELPUSA-N. The full InChI is InChI=1S/C33H48FN7O5S2/c1-7-25-28(21(2)39-41(25)20-46-17-19-47(3,4)5)24-12-13-27(36-31(24)34)37-33(43)30(29(22-8-9-22)23-10-11-23)38-32(42)26-14-15-35-40(26)16-18-48(6,44)45/h12-15,22-23,29-30H,7-11,16-20H2,1-6H3,(H,38,42)(H,36,37,43)/t30-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(2-methylsulfonylethyl)pyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(2-methylsulfonylethyl)pyrazole-3-carboxamide has a molecular weight of 705.92 g/mol, XLogP of 4.04, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(2-methylsulfonylethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 170084920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).