2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-[(2-imino-1,3-thiazol-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C26H20ClF4N5O4S — CID 42597161

About 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-[(2-imino-1,3-thiazol-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-[(2-imino-1,3-thiazol-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 42597161) has the molecular formula C26H20ClF4N5O4S and a molecular weight of 609.99 g/mol. Its IUPAC name is 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-[(2-imino-1,3-thiazol-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-[(2-imino-1,3-thiazol-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• PubChem CID: 42597161
• Molecular Formula: C26H20ClF4N5O4S
• Molecular Weight: 609.99 g/mol
• Exact Mass: 609.09
• IUPAC Name: 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-[(2-imino-1,3-thiazol-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• SMILES: [H]/N=c1\sccn1Cc1cnc(Oc2cc(C(=O)O)c(N(C(=O)c3ccc(Cl)cn3)C(C)C)cc2F)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H20ClF4N5O4S/c1-13(2)36(23(37)19-4-3-15(27)11-33-19)20-9-18(28)21(8-16(20)24(38)39)40-22-17(26(29,30)31)7-14(10-34-22)12-35-5-6-41-25(35)32/h3-11,13,32H,12H2,1-2H3,(H,38,39)/b32-25-
• InChIKey: XICBBBSKAQMUEB-MKCFTUBBSA-N
• XLogP: 6.22
• TPSA: 121.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.99
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-[(2-imino-1,3-thiazol-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-[(2-imino-1,3-thiazol-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 42597161) is 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-[(2-imino-1,3-thiazol-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

What is the SMILES notation for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-[(2-imino-1,3-thiazol-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-[(2-imino-1,3-thiazol-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is [H]/N=c1\sccn1Cc1cnc(Oc2cc(C(=O)O)c(N(C(=O)c3ccc(Cl)cn3)C(C)C)cc2F)c(C(F)(F)F)c1.

What is the InChIKey of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-[(2-imino-1,3-thiazol-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The InChIKey is XICBBBSKAQMUEB-MKCFTUBBSA-N. The full InChI is InChI=1S/C26H20ClF4N5O4S/c1-13(2)36(23(37)19-4-3-15(27)11-33-19)20-9-18(28)21(8-16(20)24(38)39)40-22-17(26(29,30)31)7-14(10-34-22)12-35-5-6-41-25(35)32/h3-11,13,32H,12H2,1-2H3,(H,38,39)/b32-25-.

What are the key properties of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-[(2-imino-1,3-thiazol-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-[(2-imino-1,3-thiazol-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 609.99 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-[(2-imino-1,3-thiazol-3-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 42597161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).