N-[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]-3-ethyl-1,2-oxazole-4-carboxamide

C32H45FN6O4S — CID 170083996

About N-[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]-3-ethyl-1,2-oxazole-4-carboxamide

N-[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]-3-ethyl-1,2-oxazole-4-carboxamide (PubChem CID 170083996) has the molecular formula C32H45FN6O4S and a molecular weight of 628.82 g/mol. Its IUPAC name is N-[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]-3-ethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[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]-3-ethyl-1,2-oxazole-4-carboxamide
• PubChem CID: 170083996
• Molecular Formula: C32H45FN6O4S
• Molecular Weight: 628.82 g/mol
• Exact Mass: 628.32
• IUPAC Name: N-[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]-3-ethyl-1,2-oxazole-4-carboxamide
• SMILES: CCc1nocc1C(=O)NC(C(=O)Nc1ccc(-c2c(C)nn(COCCS(C)(C)C)c2CC)c(F)n1)C(C1CC1)C1CC1
• InChI: InChI=1S/C32H45FN6O4S/c1-7-24-23(17-43-38-24)31(40)36-29(28(20-9-10-20)21-11-12-21)32(41)35-26-14-13-22(30(33)34-26)27-19(3)37-39(25(27)8-2)18-42-15-16-44(4,5)6/h13-14,17,20-21,28-29H,7-12,15-16,18H2,1-6H3,(H,36,40)(H,34,35,41)
• InChIKey: XHAOKWNKOKEWOJ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 124.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.82
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[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]-3-ethyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[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]-3-ethyl-1,2-oxazole-4-carboxamide (CID 170083996) is N-[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]-3-ethyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[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]-3-ethyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[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]-3-ethyl-1,2-oxazole-4-carboxamide is CCc1nocc1C(=O)NC(C(=O)Nc1ccc(-c2c(C)nn(COCCS(C)(C)C)c2CC)c(F)n1)C(C1CC1)C1CC1.

What is the InChIKey of N-[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]-3-ethyl-1,2-oxazole-4-carboxamide?

The InChIKey is XHAOKWNKOKEWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN6O4S/c1-7-24-23(17-43-38-24)31(40)36-29(28(20-9-10-20)21-11-12-21)32(41)35-26-14-13-22(30(33)34-26)27-19(3)37-39(25(27)8-2)18-42-15-16-44(4,5)6/h13-14,17,20-21,28-29H,7-12,15-16,18H2,1-6H3,(H,36,40)(H,34,35,41).

What are the key properties of N-[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]-3-ethyl-1,2-oxazole-4-carboxamide?

N-[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]-3-ethyl-1,2-oxazole-4-carboxamide has a molecular weight of 628.82 g/mol, XLogP of 5.35, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-3-ethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 170083996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).