3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-methyl-3-[3-(prop-2-enoylamino)propylsulfonyl]thiophen-2-yl]propanoylamino]ethoxy]ethyl]benzamide

C42H45F2N5O9S2 — CID 166106553

About 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-methyl-3-[3-(prop-2-enoylamino)propylsulfonyl]thiophen-2-yl]propanoylamino]ethoxy]ethyl]benzamide

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-methyl-3-[3-(prop-2-enoylamino)propylsulfonyl]thiophen-2-yl]propanoylamino]ethoxy]ethyl]benzamide (PubChem CID 166106553) has the molecular formula C42H45F2N5O9S2 and a molecular weight of 865.98 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-methyl-3-[3-(prop-2-enoylamino)propylsulfonyl]thiophen-2-yl]propanoylamino]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-methyl-3-[3-(prop-2-enoylamino)propylsulfonyl]thiophen-2-yl]propanoylamino]ethoxy]ethyl]benzamide
• PubChem CID: 166106553
• Molecular Formula: C42H45F2N5O9S2
• Molecular Weight: 865.98 g/mol
• Exact Mass: 865.26
• IUPAC Name: 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-methyl-3-[3-(prop-2-enoylamino)propylsulfonyl]thiophen-2-yl]propanoylamino]ethoxy]ethyl]benzamide
• SMILES: C=CC(=O)NCCCS(=O)(=O)c1cc(C)sc1CCC(=O)NCCOCCNC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1
• InChI: InChI=1S/C42H45F2N5O9S2/c1-4-36(50)45-17-6-22-60(54,55)34-23-27(3)59-33(34)12-14-37(51)46-18-20-56-21-19-47-39(52)29-8-5-7-28(24-29)38-26(2)9-13-35(48-38)49-40(53)41(15-16-41)30-10-11-31-32(25-30)58-42(43,44)57-31/h4-5,7-11,13,23-25H,1,6,12,14-22H2,2-3H3,(H,45,50)(H,46,51)(H,47,52)(H,48,49,53)
• InChIKey: LOHNWQPWEGUIIP-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 191.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.98
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-methyl-3-[3-(prop-2-enoylamino)propylsulfonyl]thiophen-2-yl]propanoylamino]ethoxy]ethyl]benzamide?

The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-methyl-3-[3-(prop-2-enoylamino)propylsulfonyl]thiophen-2-yl]propanoylamino]ethoxy]ethyl]benzamide (CID 166106553) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-methyl-3-[3-(prop-2-enoylamino)propylsulfonyl]thiophen-2-yl]propanoylamino]ethoxy]ethyl]benzamide.

What is the SMILES notation for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-methyl-3-[3-(prop-2-enoylamino)propylsulfonyl]thiophen-2-yl]propanoylamino]ethoxy]ethyl]benzamide?

The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-methyl-3-[3-(prop-2-enoylamino)propylsulfonyl]thiophen-2-yl]propanoylamino]ethoxy]ethyl]benzamide is C=CC(=O)NCCCS(=O)(=O)c1cc(C)sc1CCC(=O)NCCOCCNC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1.

What is the InChIKey of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-methyl-3-[3-(prop-2-enoylamino)propylsulfonyl]thiophen-2-yl]propanoylamino]ethoxy]ethyl]benzamide?

The InChIKey is LOHNWQPWEGUIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F2N5O9S2/c1-4-36(50)45-17-6-22-60(54,55)34-23-27(3)59-33(34)12-14-37(51)46-18-20-56-21-19-47-39(52)29-8-5-7-28(24-29)38-26(2)9-13-35(48-38)49-40(53)41(15-16-41)30-10-11-31-32(25-30)58-42(43,44)57-31/h4-5,7-11,13,23-25H,1,6,12,14-22H2,2-3H3,(H,45,50)(H,46,51)(H,47,52)(H,48,49,53).

What are the key properties of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-methyl-3-[3-(prop-2-enoylamino)propylsulfonyl]thiophen-2-yl]propanoylamino]ethoxy]ethyl]benzamide?

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-methyl-3-[3-(prop-2-enoylamino)propylsulfonyl]thiophen-2-yl]propanoylamino]ethoxy]ethyl]benzamide has a molecular weight of 865.98 g/mol, XLogP of 5.38, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-methyl-3-[3-(prop-2-enoylamino)propylsulfonyl]thiophen-2-yl]propanoylamino]ethoxy]ethyl]benzamide is sourced from PubChem (CID 166106553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).