2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C28H26BrF4N5O6 — CID 70999465

IUPAC2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOCC(COC)N(C(=O)C1C=CC(Br)=CC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C28H26BrF4N5O6/c1-42-14-19(15-43-2)38(26(39)17-3-5-18(29)6-4-17)23-11-22(30)24(10-20(23)27(40)41)44-25-21(28(31,32)33)9-16(12-34-25)13-37-35-7-8-36-37/h3,5-12,17,19H,4,13-15H2,1-2H3,(H,40,41)
InChIKeyCRKNWOOIOUBNKK-UHFFFAOYSA-N
MW684.44 g/mol
LogP5.22
Rot. Bonds12

About 2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 70999465) has the molecular formula C28H26BrF4N5O6 and a molecular weight of 684.44 g/mol. Its IUPAC name is 2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID70999465
Molecular FormulaC28H26BrF4N5O6
Molecular Weight684.44 g/mol
Exact Mass683.10
IUPAC Name2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOCC(COC)N(C(=O)C1C=CC(Br)=CC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C28H26BrF4N5O6/c1-42-14-19(15-43-2)38(26(39)17-3-5-18(29)6-4-17)23-11-22(30)24(10-20(23)27(40)41)44-25-21(28(31,32)33)9-16(12-34-25)13-37-35-7-8-36-37/h3,5-12,17,19H,4,13-15H2,1-2H3,(H,40,41)
InChIKeyCRKNWOOIOUBNKK-UHFFFAOYSA-N
XLogP5.22
TPSA128.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.44
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 70999465) is 2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COCC(COC)N(C(=O)C1C=CC(Br)=CC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is CRKNWOOIOUBNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrF4N5O6/c1-42-14-19(15-43-2)38(26(39)17-3-5-18(29)6-4-17)23-11-22(30)24(10-20(23)27(40)41)44-25-21(28(31,32)33)9-16(12-34-25)13-37-35-7-8-36-37/h3,5-12,17,19H,4,13-15H2,1-2H3,(H,40,41).
What are the key properties of 2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 684.44 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromocyclohexa-2,4-diene-1-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 70999465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).