4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]oxy]-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]benzenesulfonamide

C27H21ClF6N4O4S — CID 10168402

About 4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]oxy]-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]benzenesulfonamide

4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]oxy]-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]benzenesulfonamide (PubChem CID 10168402) has the molecular formula C27H21ClF6N4O4S and a molecular weight of 647.00 g/mol. Its IUPAC name is 4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]oxy]-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]oxy]-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
• PubChem CID: 10168402
• Molecular Formula: C27H21ClF6N4O4S
• Molecular Weight: 647.00 g/mol
• Exact Mass: 646.09
• IUPAC Name: 4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]oxy]-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
• SMILES: CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3ccc(Oc4ccc5c(C(F)(F)F)cc(C(F)(F)F)nc5n4)cc3)ccc2Cl)C1
• InChI: InChI=1S/C27H21ClF6N4O4S/c1-38-11-10-17(14-38)41-22-12-15(2-8-21(22)28)37-43(39,40)18-5-3-16(4-6-18)42-24-9-7-19-20(26(29,30)31)13-23(27(32,33)34)35-25(19)36-24/h2-9,12-13,17,37H,10-11,14H2,1H3/t17-/m1/s1
• InChIKey: BCXYAUOJKIOOBZ-QGZVFWFLSA-N
• XLogP: 7.00
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.00
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]oxy]-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]benzenesulfonamide?

The IUPAC name of 4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]oxy]-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]benzenesulfonamide (CID 10168402) is 4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]oxy]-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]benzenesulfonamide.

What is the SMILES notation for 4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]oxy]-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]benzenesulfonamide?

The canonical SMILES for 4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]oxy]-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]benzenesulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3ccc(Oc4ccc5c(C(F)(F)F)cc(C(F)(F)F)nc5n4)cc3)ccc2Cl)C1.

What is the InChIKey of 4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]oxy]-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]benzenesulfonamide?

The InChIKey is BCXYAUOJKIOOBZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H21ClF6N4O4S/c1-38-11-10-17(14-38)41-22-12-15(2-8-21(22)28)37-43(39,40)18-5-3-16(4-6-18)42-24-9-7-19-20(26(29,30)31)13-23(27(32,33)34)35-25(19)36-24/h2-9,12-13,17,37H,10-11,14H2,1H3/t17-/m1/s1.

What are the key properties of 4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]oxy]-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]benzenesulfonamide?

4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]oxy]-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 647.00 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]oxy]-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 10168402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).