4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-[4-[1-[[(2R)-1,6-dihydroxy-5-methylhexan-2-yl]amino]ethenylamino]butyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide

C40H54ClFN4O6S — CID 166863904

About 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-[4-[1-[[(2R)-1,6-dihydroxy-5-methylhexan-2-yl]amino]ethenylamino]butyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide

4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-[4-[1-[[(2R)-1,6-dihydroxy-5-methylhexan-2-yl]amino]ethenylamino]butyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide (PubChem CID 166863904) has the molecular formula C40H54ClFN4O6S and a molecular weight of 773.41 g/mol. Its IUPAC name is 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-[4-[1-[[(2R)-1,6-dihydroxy-5-methylhexan-2-yl]amino]ethenylamino]butyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-[4-[1-[[(2R)-1,6-dihydroxy-5-methylhexan-2-yl]amino]ethenylamino]butyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide
• PubChem CID: 166863904
• Molecular Formula: C40H54ClFN4O6S
• Molecular Weight: 773.41 g/mol
• Exact Mass: 772.34
• IUPAC Name: 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-[4-[1-[[(2R)-1,6-dihydroxy-5-methylhexan-2-yl]amino]ethenylamino]butyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide
• SMILES: C=C(NCCCCN(C(C)C)S(=O)(=O)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F)N[C@@H](CO)CCC(C)CO
• InChI: InChI=1S/C40H54ClFN4O6S/c1-27(2)46(20-8-7-18-44-29(4)45-31(25-48)12-11-28(3)24-47)53(49,50)39-21-30(36(41)22-37(39)42)26-51-40(16-17-40)35-23-43-19-15-33(35)34-9-5-6-10-38(34)52-32-13-14-32/h5-6,9-10,15,19,21-23,27-28,31-32,44-45,47-48H,4,7-8,11-14,16-18,20,24-26H2,1-3H3/t28?,31-/m1/s1
• InChIKey: JGEXVAWHWAEPLP-VPTMLEGASA-N
• XLogP: 6.89
• TPSA: 133.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.41
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-[4-[1-[[(2R)-1,6-dihydroxy-5-methylhexan-2-yl]amino]ethenylamino]butyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide?

The IUPAC name of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-[4-[1-[[(2R)-1,6-dihydroxy-5-methylhexan-2-yl]amino]ethenylamino]butyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide (CID 166863904) is 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-[4-[1-[[(2R)-1,6-dihydroxy-5-methylhexan-2-yl]amino]ethenylamino]butyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide.

What is the SMILES notation for 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-[4-[1-[[(2R)-1,6-dihydroxy-5-methylhexan-2-yl]amino]ethenylamino]butyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide?

The canonical SMILES for 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-[4-[1-[[(2R)-1,6-dihydroxy-5-methylhexan-2-yl]amino]ethenylamino]butyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide is C=C(NCCCCN(C(C)C)S(=O)(=O)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F)N[C@@H](CO)CCC(C)CO.

What is the InChIKey of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-[4-[1-[[(2R)-1,6-dihydroxy-5-methylhexan-2-yl]amino]ethenylamino]butyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide?

The InChIKey is JGEXVAWHWAEPLP-VPTMLEGASA-N. The full InChI is InChI=1S/C40H54ClFN4O6S/c1-27(2)46(20-8-7-18-44-29(4)45-31(25-48)12-11-28(3)24-47)53(49,50)39-21-30(36(41)22-37(39)42)26-51-40(16-17-40)35-23-43-19-15-33(35)34-9-5-6-10-38(34)52-32-13-14-32/h5-6,9-10,15,19,21-23,27-28,31-32,44-45,47-48H,4,7-8,11-14,16-18,20,24-26H2,1-3H3/t28?,31-/m1/s1.

What are the key properties of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-[4-[1-[[(2R)-1,6-dihydroxy-5-methylhexan-2-yl]amino]ethenylamino]butyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide?

4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-[4-[1-[[(2R)-1,6-dihydroxy-5-methylhexan-2-yl]amino]ethenylamino]butyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 773.41 g/mol, XLogP of 6.89, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-N-[4-[1-[[(2R)-1,6-dihydroxy-5-methylhexan-2-yl]amino]ethenylamino]butyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 166863904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).