4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate

C93H60Cl3F8N9O17 — CID 159044675

IUPAC4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate
SMILESCC(=O)c1cc(F)c(C(=O)O)c(F)c1.[C-]#[N+]c1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(=O)O)cc3F)C(=O)O)c3cccnc23)c(Cl)c1.[C-]#[N+]c1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(=O)O)cc3F)C(=O)OC)c3cccnc23)c(Cl)c1.[C-]#[N+]c1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(C)=O)cc3F)C(=O)OC)c3cccnc23)c(Cl)c1
InChIInChI=1S/C29H20ClF2N3O4.C28H18ClF2N3O5.C27H16ClF2N3O5.C9H6F2O3/c1-15(36)17-11-23(31)26(24(32)12-17)28(37)35-25(29(38)39-3)13-16-6-8-21(27-19(16)5-4-10-34-27)20-9-7-18(33-2)14-22(20)30;1-32-16-6-8-18(20(29)13-16)19-7-5-14(17-4-3-9-33-25(17)19)12-23(28(38)39-2)34-26(35)24-21(30)10-15(27(36)37)11-22(24)31;1-31-15-5-7-17(19(28)12-15)18-6-4-13(16-3-2-8-32-24(16)18)11-22(27(37)38)33-25(34)23-20(29)9-14(26(35)36)10-21(23)30;1-4(12)5-2-6(10)8(9(13)14)7(11)3-5/h4-12,14,25H,13H2,1,3H3,(H,35,37);3-11,13,23H,12H2,2H3,(H,34,35)(H,36,37);2-10,12,22H,11H2,(H,33,34)(H,35,36)(H,37,38);2-3H,1H3,(H,13,14)/t25-;23-;22-;/m000./s1
InChIKeyJWMRAHSSFQQQFP-AAFOREDUSA-N
MW1833.89 g/mol
LogP19.07
Rot. Bonds23

About 4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate

4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate (PubChem CID 159044675) has the molecular formula C93H60Cl3F8N9O17 and a molecular weight of 1833.89 g/mol. Its IUPAC name is 4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate.

Molecular Properties

Compound Name4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate
PubChem CID159044675
Molecular FormulaC93H60Cl3F8N9O17
Molecular Weight1833.89 g/mol
Exact Mass1831.30
IUPAC Name4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate
SMILESCC(=O)c1cc(F)c(C(=O)O)c(F)c1.[C-]#[N+]c1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(=O)O)cc3F)C(=O)O)c3cccnc23)c(Cl)c1.[C-]#[N+]c1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(=O)O)cc3F)C(=O)OC)c3cccnc23)c(Cl)c1.[C-]#[N+]c1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(C)=O)cc3F)C(=O)OC)c3cccnc23)c(Cl)c1
InChIInChI=1S/C29H20ClF2N3O4.C28H18ClF2N3O5.C27H16ClF2N3O5.C9H6F2O3/c1-15(36)17-11-23(31)26(24(32)12-17)28(37)35-25(29(38)39-3)13-16-6-8-21(27-19(16)5-4-10-34-27)20-9-7-18(33-2)14-22(20)30;1-32-16-6-8-18(20(29)13-16)19-7-5-14(17-4-3-9-33-25(17)19)12-23(28(38)39-2)34-26(35)24-21(30)10-15(27(36)37)11-22(24)31;1-31-15-5-7-17(19(28)12-15)18-6-4-13(16-3-2-8-32-24(16)18)11-22(27(37)38)33-25(34)23-20(29)9-14(26(35)36)10-21(23)30;1-4(12)5-2-6(10)8(9(13)14)7(11)3-5/h4-12,14,25H,13H2,1,3H3,(H,35,37);3-11,13,23H,12H2,2H3,(H,34,35)(H,36,37);2-10,12,22H,11H2,(H,33,34)(H,35,36)(H,37,38);2-3H,1H3,(H,13,14)/t25-;23-;22-;/m000./s1
InChIKeyJWMRAHSSFQQQFP-AAFOREDUSA-N
XLogP19.07
TPSA374.99 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001833.89
LogP ≤ 519.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate with MolForge

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Related Compounds

US11116760, Example 27
CID 146566977
US11116760, Example 25
CID 146567248
US11116760, Example 33
CID 146567297
US11116760, Example 84
CID 146567310
US11116760, Example 169
CID 146614412
US11116760, Example 162
CID 146614413
US11116760, Example 337
CID 146614463
US11116760, Example 279
CID 146614719
US11116760, Example 454
CID 146614762
US11116760, Example 178
CID 146614995
US11116760, Example 292
CID 146615014
US11116760, Example 282
CID 146615015

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate?
The IUPAC name of 4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate (CID 159044675) is 4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate.
What is the SMILES notation for 4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate?
The canonical SMILES for 4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate is CC(=O)c1cc(F)c(C(=O)O)c(F)c1.[C-]#[N+]c1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(=O)O)cc3F)C(=O)O)c3cccnc23)c(Cl)c1.[C-]#[N+]c1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(=O)O)cc3F)C(=O)OC)c3cccnc23)c(Cl)c1.[C-]#[N+]c1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(C)=O)cc3F)C(=O)OC)c3cccnc23)c(Cl)c1.
What is the InChIKey of 4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate?
The InChIKey is JWMRAHSSFQQQFP-AAFOREDUSA-N. The full InChI is InChI=1S/C29H20ClF2N3O4.C28H18ClF2N3O5.C27H16ClF2N3O5.C9H6F2O3/c1-15(36)17-11-23(31)26(24(32)12-17)28(37)35-25(29(38)39-3)13-16-6-8-21(27-19(16)5-4-10-34-27)20-9-7-18(33-2)14-22(20)30;1-32-16-6-8-18(20(29)13-16)19-7-5-14(17-4-3-9-33-25(17)19)12-23(28(38)39-2)34-26(35)24-21(30)10-15(27(36)37)11-22(24)31;1-31-15-5-7-17(19(28)12-15)18-6-4-13(16-3-2-8-32-24(16)18)11-22(27(37)38)33-25(34)23-20(29)9-14(26(35)36)10-21(23)30;1-4(12)5-2-6(10)8(9(13)14)7(11)3-5/h4-12,14,25H,13H2,1,3H3,(H,35,37);3-11,13,23H,12H2,2H3,(H,34,35)(H,36,37);2-10,12,22H,11H2,(H,33,34)(H,35,36)(H,37,38);2-3H,1H3,(H,13,14)/t25-;23-;22-;/m000./s1.
What are the key properties of 4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate?
4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate has a molecular weight of 1833.89 g/mol, XLogP of 19.07, 23 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2,6-difluorobenzoic acid;4-[[(1S)-1-carboxy-2-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]ethyl]carbamoyl]-3,5-difluorobenzoic acid;4-[[(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-difluorobenzoic acid;methyl (2S)-2-[(4-acetyl-2,6-difluorobenzoyl)amino]-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]propanoate is sourced from PubChem (CID 159044675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).