2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C45H32Cl2F7N7O8 — CID 157357664

IUPAC2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cn1)c1cc(C#N)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O.CC(C)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C23H16ClF3N4O4.C22H16ClF4N3O4/c1-12(2)31(21(32)17-6-5-14(24)11-30-17)18-8-13(10-28)19(9-15(18)22(33)34)35-20-16(23(25,26)27)4-3-7-29-20;1-11(2)30(20(31)16-6-5-12(23)10-29-16)17-9-15(24)18(8-13(17)21(32)33)34-19-14(22(25,26)27)4-3-7-28-19/h3-9,11-12H,1-2H3,(H,33,34);3-11H,1-2H3,(H,32,33)
InChIKeyBIGXNYQGCSBGRY-UHFFFAOYSA-N
MW1002.68 g/mol
LogP11.40
Rot. Bonds12

About 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 157357664) has the molecular formula C45H32Cl2F7N7O8 and a molecular weight of 1002.68 g/mol. Its IUPAC name is 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID157357664
Molecular FormulaC45H32Cl2F7N7O8
Molecular Weight1002.68 g/mol
Exact Mass1001.16
IUPAC Name2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cn1)c1cc(C#N)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O.CC(C)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C23H16ClF3N4O4.C22H16ClF4N3O4/c1-12(2)31(21(32)17-6-5-14(24)11-30-17)18-8-13(10-28)19(9-15(18)22(33)34)35-20-16(23(25,26)27)4-3-7-29-20;1-11(2)30(20(31)16-6-5-12(23)10-29-16)17-9-15(24)18(8-13(17)21(32)33)34-19-14(22(25,26)27)4-3-7-28-19/h3-9,11-12H,1-2H3,(H,33,34);3-11H,1-2H3,(H,32,33)
InChIKeyBIGXNYQGCSBGRY-UHFFFAOYSA-N
XLogP11.40
TPSA209.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.68
LogP ≤ 511.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 157357664) is 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC(C)N(C(=O)c1ccc(Cl)cn1)c1cc(C#N)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O.CC(C)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is BIGXNYQGCSBGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O4.C22H16ClF4N3O4/c1-12(2)31(21(32)17-6-5-14(24)11-30-17)18-8-13(10-28)19(9-15(18)22(33)34)35-20-16(23(25,26)27)4-3-7-29-20;1-11(2)30(20(31)16-6-5-12(23)10-29-16)17-9-15(24)18(8-13(17)21(32)33)34-19-14(22(25,26)27)4-3-7-28-19/h3-9,11-12H,1-2H3,(H,33,34);3-11H,1-2H3,(H,32,33).
What are the key properties of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 1002.68 g/mol, XLogP of 11.40, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-cyano-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 157357664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).