N-[(2S,3R)-3-cyclopropyl-1-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-4-(1-methylcyclopropyl)-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide

C34H50N6O3S — CID 170086245

About N-[(2S,3R)-3-cyclopropyl-1-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-4-(1-methylcyclopropyl)-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[(2S,3R)-3-cyclopropyl-1-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-4-(1-methylcyclopropyl)-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 170086245) has the molecular formula C34H50N6O3S and a molecular weight of 622.88 g/mol. Its IUPAC name is N-[(2S,3R)-3-cyclopropyl-1-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-4-(1-methylcyclopropyl)-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-cyclopropyl-1-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-4-(1-methylcyclopropyl)-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 170086245
• Molecular Formula: C34H50N6O3S
• Molecular Weight: 622.88 g/mol
• Exact Mass: 622.37
• IUPAC Name: N-[(2S,3R)-3-cyclopropyl-1-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-4-(1-methylcyclopropyl)-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)nn(COCCS(C)(C)C)c2C)cc1)[C@H](CC1(C)CC1)C1CC1
• InChI: InChI=1S/C34H50N6O3S/c1-8-39-29(15-18-35-39)32(41)37-31(28(25-9-10-25)21-34(4)16-17-34)33(42)36-27-13-11-26(12-14-27)30-23(2)38-40(24(30)3)22-43-19-20-44(5,6)7/h11-15,18,25,28,31H,8-10,16-17,19-22H2,1-7H3,(H,36,42)(H,37,41)/t28-,31+/m1/s1
• InChIKey: VDSNWLHRPYMIAG-MVSFAKPFSA-N
• XLogP: 6.00
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.88
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-cyclopropyl-1-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-4-(1-methylcyclopropyl)-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S,3R)-3-cyclopropyl-1-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-4-(1-methylcyclopropyl)-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 170086245) is N-[(2S,3R)-3-cyclopropyl-1-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-4-(1-methylcyclopropyl)-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S,3R)-3-cyclopropyl-1-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-4-(1-methylcyclopropyl)-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S,3R)-3-cyclopropyl-1-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-4-(1-methylcyclopropyl)-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)nn(COCCS(C)(C)C)c2C)cc1)[C@H](CC1(C)CC1)C1CC1.

What is the InChIKey of N-[(2S,3R)-3-cyclopropyl-1-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-4-(1-methylcyclopropyl)-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is VDSNWLHRPYMIAG-MVSFAKPFSA-N. The full InChI is InChI=1S/C34H50N6O3S/c1-8-39-29(15-18-35-39)32(41)37-31(28(25-9-10-25)21-34(4)16-17-34)33(42)36-27-13-11-26(12-14-27)30-23(2)38-40(24(30)3)22-43-19-20-44(5,6)7/h11-15,18,25,28,31H,8-10,16-17,19-22H2,1-7H3,(H,36,42)(H,37,41)/t28-,31+/m1/s1.

What are the key properties of N-[(2S,3R)-3-cyclopropyl-1-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-4-(1-methylcyclopropyl)-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide?

N-[(2S,3R)-3-cyclopropyl-1-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-4-(1-methylcyclopropyl)-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 622.88 g/mol, XLogP of 6.00, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-cyclopropyl-1-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-4-(1-methylcyclopropyl)-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 170086245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).