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

C33H44FN7O4S — CID 170084365

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

N-[(2S)-1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide (PubChem CID 170084365) has the molecular formula C33H44FN7O4S and a molecular weight of 653.83 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide
• PubChem CID: 170084365
• Molecular Formula: C33H44FN7O4S
• Molecular Weight: 653.83 g/mol
• Exact Mass: 653.32
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide
• SMILES: CSCCOCn1nc(C)c(-c2ccc(NC(=O)[C@@H](NC(=O)c3cnn(C4CCOCC4)c3C)C(C3CC3)C3CC3)nc2F)c1C
• InChI: InChI=1S/C33H44FN7O4S/c1-19-28(21(3)40(39-19)18-45-15-16-46-4)25-9-10-27(36-31(25)34)37-33(43)30(29(22-5-6-22)23-7-8-23)38-32(42)26-17-35-41(20(26)2)24-11-13-44-14-12-24/h9-10,17,22-24,29-30H,5-8,11-16,18H2,1-4H3,(H,38,42)(H,36,37,43)/t30-/m0/s1
• InChIKey: GJNNDANAIQJCHA-PMERELPUSA-N
• XLogP: 5.07
• TPSA: 125.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.83
LogP ≤ 5	5.07
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-[3,5-dimethyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide (CID 170084365) is N-[(2S)-1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide.

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

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide is CSCCOCn1nc(C)c(-c2ccc(NC(=O)[C@@H](NC(=O)c3cnn(C4CCOCC4)c3C)C(C3CC3)C3CC3)nc2F)c1C.

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

The InChIKey is GJNNDANAIQJCHA-PMERELPUSA-N. The full InChI is InChI=1S/C33H44FN7O4S/c1-19-28(21(3)40(39-19)18-45-15-16-46-4)25-9-10-27(36-31(25)34)37-33(43)30(29(22-5-6-22)23-7-8-23)38-32(42)26-17-35-41(20(26)2)24-11-13-44-14-12-24/h9-10,17,22-24,29-30H,5-8,11-16,18H2,1-4H3,(H,38,42)(H,36,37,43)/t30-/m0/s1.

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

N-[(2S)-1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide has a molecular weight of 653.83 g/mol, XLogP of 5.07, 14 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-[3,5-dimethyl-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 170084365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).