N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide

C32H44FN7O4S2 — CID 170084941

About N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide (PubChem CID 170084941) has the molecular formula C32H44FN7O4S2 and a molecular weight of 673.88 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide
• PubChem CID: 170084941
• Molecular Formula: C32H44FN7O4S2
• Molecular Weight: 673.88 g/mol
• Exact Mass: 673.29
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide
• SMILES: CCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3CCCS(C)=O)C(C3CC3)C3CC3)nc2F)c(C)nn1COCCSC
• InChI: InChI=1S/C32H44FN7O4S2/c1-5-24-27(20(2)38-40(24)19-44-16-17-45-3)23-11-12-26(35-30(23)33)36-32(42)29(28(21-7-8-21)22-9-10-22)37-31(41)25-13-14-34-39(25)15-6-18-46(4)43/h11-14,21-22,28-29H,5-10,15-19H2,1-4H3,(H,37,41)(H,35,36,42)/t29-,46?/m0/s1
• InChIKey: GOTNVNDWQVJALT-HOIHQYMQSA-N
• XLogP: 4.43
• TPSA: 133.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.88
LogP ≤ 5	4.43
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-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide (CID 170084941) is N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide.

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

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide is CCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3CCCS(C)=O)C(C3CC3)C3CC3)nc2F)c(C)nn1COCCSC.

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

The InChIKey is GOTNVNDWQVJALT-HOIHQYMQSA-N. The full InChI is InChI=1S/C32H44FN7O4S2/c1-5-24-27(20(2)38-40(24)19-44-16-17-45-3)23-11-12-26(35-30(23)33)36-32(42)29(28(21-7-8-21)22-9-10-22)37-31(41)25-13-14-34-39(25)15-6-18-46(4)43/h11-14,21-22,28-29H,5-10,15-19H2,1-4H3,(H,37,41)(H,35,36,42)/t29-,46?/m0/s1.

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

N-[(2S)-1,1-dicyclopropyl-3-[[5-[5-ethyl-3-methyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide has a molecular weight of 673.88 g/mol, XLogP of 4.43, 18 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-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-(3-methylsulfinylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 170084941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).