4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid

C26H22ClF2N5O5 — CID 135205919

IUPAC4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid
SMILESCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C26H22ClF2N5O5/c1-3-20(25(36)30-16-7-4-14(5-8-16)26(37)38)33-13-22(39-2)18(11-23(33)35)17-10-15(27)6-9-21(17)34-12-19(24(28)29)31-32-34/h4-13,20,24H,3H2,1-2H3,(H,30,36)(H,37,38)
InChIKeyNNJGQRMOKIHSCI-UHFFFAOYSA-N
MW557.94 g/mol
LogP4.98
Rot. Bonds9

About 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid

4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid (PubChem CID 135205919) has the molecular formula C26H22ClF2N5O5 and a molecular weight of 557.94 g/mol. Its IUPAC name is 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid
PubChem CID135205919
Molecular FormulaC26H22ClF2N5O5
Molecular Weight557.94 g/mol
Exact Mass557.13
IUPAC Name4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid
SMILESCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C26H22ClF2N5O5/c1-3-20(25(36)30-16-7-4-14(5-8-16)26(37)38)33-13-22(39-2)18(11-23(33)35)17-10-15(27)6-9-21(17)34-12-19(24(28)29)31-32-34/h4-13,20,24H,3H2,1-2H3,(H,30,36)(H,37,38)
InChIKeyNNJGQRMOKIHSCI-UHFFFAOYSA-N
XLogP4.98
TPSA128.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.94
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Asundexian
CID 135206011
US10421742, Example 240
CID 135205642
US10421742, Example 242
CID 135205798
US10421742, Example 251
CID 135205940
US10421742, Example 241
CID 135205975
US10421742, Example 161
CID 135205281
US10421742, Example 202
CID 135205777
US10421742, Example 182
CID 135205866
US10421742, Example 142
CID 135204833
US10421742, Example 239
CID 135205033
US10421742, Example 124
CID 135204627
US10421742, Example 230
CID 135204687

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid?
The IUPAC name of 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid (CID 135205919) is 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid is CCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O.
What is the InChIKey of 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid?
The InChIKey is NNJGQRMOKIHSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N5O5/c1-3-20(25(36)30-16-7-4-14(5-8-16)26(37)38)33-13-22(39-2)18(11-23(33)35)17-10-15(27)6-9-21(17)34-12-19(24(28)29)31-32-34/h4-13,20,24H,3H2,1-2H3,(H,30,36)(H,37,38).
What are the key properties of 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid?
4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid has a molecular weight of 557.94 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoic acid is sourced from PubChem (CID 135205919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).