2-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C26H19ClF4N6O5 — CID 59418635

IUPAC2-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESO=C(O)c1cc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)c(F)cc1N(C(=O)c1ccc(Cl)cn1)[C@@H]1CCOC1
InChIInChI=1S/C26H19ClF4N6O5/c27-15-1-2-20(32-11-15)24(38)37(16-3-6-41-13-16)21-9-19(28)22(8-17(21)25(39)40)42-23-18(26(29,30)31)7-14(10-33-23)12-36-34-4-5-35-36/h1-2,4-5,7-11,16H,3,6,12-13H2,(H,39,40)/t16-/m1/s1
InChIKeyKTAAHNUGQKNWBZ-MRXNPFEDSA-N
MW606.92 g/mol
LogP4.85
Rot. Bonds8

About 2-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 59418635) has the molecular formula C26H19ClF4N6O5 and a molecular weight of 606.92 g/mol. Its IUPAC name is 2-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID59418635
Molecular FormulaC26H19ClF4N6O5
Molecular Weight606.92 g/mol
Exact Mass606.10
IUPAC Name2-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESO=C(O)c1cc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)c(F)cc1N(C(=O)c1ccc(Cl)cn1)[C@@H]1CCOC1
InChIInChI=1S/C26H19ClF4N6O5/c27-15-1-2-20(32-11-15)24(38)37(16-3-6-41-13-16)21-9-19(28)22(8-17(21)25(39)40)42-23-18(26(29,30)31)7-14(10-33-23)12-36-34-4-5-35-36/h1-2,4-5,7-11,16H,3,6,12-13H2,(H,39,40)/t16-/m1/s1
InChIKeyKTAAHNUGQKNWBZ-MRXNPFEDSA-N
XLogP4.85
TPSA132.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.92
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-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-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 59418635) is 2-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is O=C(O)c1cc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)c(F)cc1N(C(=O)c1ccc(Cl)cn1)[C@@H]1CCOC1.
What is the InChIKey of 2-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is KTAAHNUGQKNWBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H19ClF4N6O5/c27-15-1-2-20(32-11-15)24(38)37(16-3-6-41-13-16)21-9-19(28)22(8-17(21)25(39)40)42-23-18(26(29,30)31)7-14(10-33-23)12-36-34-4-5-35-36/h1-2,4-5,7-11,16H,3,6,12-13H2,(H,39,40)/t16-/m1/s1.
What are the key properties of 2-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 606.92 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyridine-2-carbonyl)-[(3R)-oxolan-3-yl]amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 59418635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).