4-[(2S)-1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-(2-methylsulfonylethyl)pyrazole-5-carboxamide

C39H60FN7O5SSi — CID 175433503

About 4-[(2S)-1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-(2-methylsulfonylethyl)pyrazole-5-carboxamide

4-[(2S)-1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-(2-methylsulfonylethyl)pyrazole-5-carboxamide (PubChem CID 175433503) has the molecular formula C39H60FN7O5SSi and a molecular weight of 786.10 g/mol. Its IUPAC name is 4-[(2S)-1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-(2-methylsulfonylethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(2S)-1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-(2-methylsulfonylethyl)pyrazole-5-carboxamide
• PubChem CID: 175433503
• Molecular Formula: C39H60FN7O5SSi
• Molecular Weight: 786.10 g/mol
• Exact Mass: 785.41
• IUPAC Name: 4-[(2S)-1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-(2-methylsulfonylethyl)pyrazole-5-carboxamide
• SMILES: CCc1c(-c2ccc(NC(=O)[C@H](c3cnn(CCS(C)(=O)=O)c3C(N)=O)C(C3CCCCC3)C3CCCCC3)nc2F)c(C)nn1COCC[Si](C)(C)C
• InChI: InChI=1S/C39H60FN7O5SSi/c1-7-31-33(26(2)45-47(31)25-52-21-23-54(4,5)6)29-18-19-32(43-37(29)40)44-39(49)35(30-24-42-46(36(30)38(41)48)20-22-53(3,50)51)34(27-14-10-8-11-15-27)28-16-12-9-13-17-28/h18-19,24,27-28,34-35H,7-17,20-23,25H2,1-6H3,(H2,41,48)(H,43,44,49)/t35-/m1/s1
• InChIKey: PXFMOUOUFSWNGA-PGUFJCEWSA-N
• XLogP: 7.11
• TPSA: 164.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.10
LogP ≤ 5	7.11
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-(2-methylsulfonylethyl)pyrazole-5-carboxamide?

The IUPAC name of 4-[(2S)-1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-(2-methylsulfonylethyl)pyrazole-5-carboxamide (CID 175433503) is 4-[(2S)-1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-(2-methylsulfonylethyl)pyrazole-5-carboxamide.

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

The canonical SMILES for 4-[(2S)-1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-(2-methylsulfonylethyl)pyrazole-5-carboxamide is CCc1c(-c2ccc(NC(=O)[C@H](c3cnn(CCS(C)(=O)=O)c3C(N)=O)C(C3CCCCC3)C3CCCCC3)nc2F)c(C)nn1COCC[Si](C)(C)C.

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

The InChIKey is PXFMOUOUFSWNGA-PGUFJCEWSA-N. The full InChI is InChI=1S/C39H60FN7O5SSi/c1-7-31-33(26(2)45-47(31)25-52-21-23-54(4,5)6)29-18-19-32(43-37(29)40)44-39(49)35(30-24-42-46(36(30)38(41)48)20-22-53(3,50)51)34(27-14-10-8-11-15-27)28-16-12-9-13-17-28/h18-19,24,27-28,34-35H,7-17,20-23,25H2,1-6H3,(H2,41,48)(H,43,44,49)/t35-/m1/s1.

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

4-[(2S)-1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-(2-methylsulfonylethyl)pyrazole-5-carboxamide has a molecular weight of 786.10 g/mol, XLogP of 7.11, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1,1-dicyclohexyl-3-[[5-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-(2-methylsulfonylethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 175433503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).