N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyltriazole-4-carboxamide

C29H41FN8O3S — CID 170085085

About N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyltriazole-4-carboxamide

N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyltriazole-4-carboxamide (PubChem CID 170085085) has the molecular formula C29H41FN8O3S and a molecular weight of 600.77 g/mol. Its IUPAC name is N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyltriazole-4-carboxamide
• PubChem CID: 170085085
• Molecular Formula: C29H41FN8O3S
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.30
• IUPAC Name: N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyltriazole-4-carboxamide
• SMILES: Cc1nn(COCCS(C)(C)C)c(C)c1-c1ccc(NC(=O)C(NC(=O)c2cnnn2C)C(C2CC2)C2CC2)nc1F
• InChI: InChI=1S/C29H41FN8O3S/c1-17-24(18(2)38(35-17)16-41-13-14-42(4,5)6)21-11-12-23(32-27(21)30)33-29(40)26(25(19-7-8-19)20-9-10-20)34-28(39)22-15-31-36-37(22)3/h11-12,15,19-20,25-26H,7-10,13-14,16H2,1-6H3,(H,34,39)(H,32,33,40)
• InChIKey: ZHFSXDSBANOMQG-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 128.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyltriazole-4-carboxamide?

The IUPAC name of N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyltriazole-4-carboxamide (CID 170085085) is N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyltriazole-4-carboxamide.

What is the SMILES notation for N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyltriazole-4-carboxamide?

The canonical SMILES for N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyltriazole-4-carboxamide is Cc1nn(COCCS(C)(C)C)c(C)c1-c1ccc(NC(=O)C(NC(=O)c2cnnn2C)C(C2CC2)C2CC2)nc1F.

What is the InChIKey of N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyltriazole-4-carboxamide?

The InChIKey is ZHFSXDSBANOMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN8O3S/c1-17-24(18(2)38(35-17)16-41-13-14-42(4,5)6)21-11-12-23(32-27(21)30)33-29(40)26(25(19-7-8-19)20-9-10-20)34-28(39)22-15-31-36-37(22)3/h11-12,15,19-20,25-26H,7-10,13-14,16H2,1-6H3,(H,34,39)(H,32,33,40).

What are the key properties of N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyltriazole-4-carboxamide?

N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyltriazole-4-carboxamide has a molecular weight of 600.77 g/mol, XLogP of 3.67, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,1-dicyclopropyl-3-[[5-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-3-methyltriazole-4-carboxamide is sourced from PubChem (CID 170085085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).