6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-2,4-dione;methyl 5-chloro-2-[(4-ethyl-2-propan-2-yl-3-pyridinyl)amino]-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate

C51H48Cl2F4N4O6 — CID 167560509

IUPAC6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-2,4-dione;methyl 5-chloro-2-[(4-ethyl-2-propan-2-yl-3-pyridinyl)amino]-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate
SMILESCCc1ccnc(C(C)C)c1N1C(=O)CC(=O)c2cc(Cl)c(-c3c(F)cccc3OC)c(F)c21.CCc1ccnc(C(C)C)c1Nc1c(C(=O)OC)cc(Cl)c(-c2c(F)cccc2OC)c1F
InChIInChI=1S/C26H23ClF2N2O3.C25H25ClF2N2O3/c1-5-14-9-10-30-24(13(2)3)25(14)31-20(33)12-18(32)15-11-16(27)21(23(29)26(15)31)22-17(28)7-6-8-19(22)34-4;1-6-14-10-11-29-22(13(2)3)23(14)30-24-15(25(31)33-5)12-16(26)19(21(24)28)20-17(27)8-7-9-18(20)32-4/h6-11,13H,5,12H2,1-4H3;7-13,30H,6H2,1-5H3
InChIKeyDPCRARXZQHAYOG-UHFFFAOYSA-N
MW959.86 g/mol
LogP13.53
Rot. Bonds12

About 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-2,4-dione;methyl 5-chloro-2-[(4-ethyl-2-propan-2-yl-3-pyridinyl)amino]-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate

6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-2,4-dione;methyl 5-chloro-2-[(4-ethyl-2-propan-2-yl-3-pyridinyl)amino]-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate (PubChem CID 167560509) has the molecular formula C51H48Cl2F4N4O6 and a molecular weight of 959.86 g/mol. Its IUPAC name is 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-2,4-dione;methyl 5-chloro-2-[(4-ethyl-2-propan-2-yl-3-pyridinyl)amino]-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate.

Molecular Properties

Compound Name6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-2,4-dione;methyl 5-chloro-2-[(4-ethyl-2-propan-2-yl-3-pyridinyl)amino]-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate
PubChem CID167560509
Molecular FormulaC51H48Cl2F4N4O6
Molecular Weight959.86 g/mol
Exact Mass958.29
IUPAC Name6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-2,4-dione;methyl 5-chloro-2-[(4-ethyl-2-propan-2-yl-3-pyridinyl)amino]-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate
SMILESCCc1ccnc(C(C)C)c1N1C(=O)CC(=O)c2cc(Cl)c(-c3c(F)cccc3OC)c(F)c21.CCc1ccnc(C(C)C)c1Nc1c(C(=O)OC)cc(Cl)c(-c2c(F)cccc2OC)c1F
InChIInChI=1S/C26H23ClF2N2O3.C25H25ClF2N2O3/c1-5-14-9-10-30-24(13(2)3)25(14)31-20(33)12-18(32)15-11-16(27)21(23(29)26(15)31)22-17(28)7-6-8-19(22)34-4;1-6-14-10-11-29-22(13(2)3)23(14)30-24-15(25(31)33-5)12-16(26)19(21(24)28)20-17(27)8-7-9-18(20)32-4/h6-11,13H,5,12H2,1-4H3;7-13,30H,6H2,1-5H3
InChIKeyDPCRARXZQHAYOG-UHFFFAOYSA-N
XLogP13.53
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.86
LogP ≤ 513.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-2,4-dione;methyl 5-chloro-2-[(4-ethyl-2-propan-2-yl-3-pyridinyl)amino]-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate?
The IUPAC name of 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-2,4-dione;methyl 5-chloro-2-[(4-ethyl-2-propan-2-yl-3-pyridinyl)amino]-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate (CID 167560509) is 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-2,4-dione;methyl 5-chloro-2-[(4-ethyl-2-propan-2-yl-3-pyridinyl)amino]-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate.
What is the SMILES notation for 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-2,4-dione;methyl 5-chloro-2-[(4-ethyl-2-propan-2-yl-3-pyridinyl)amino]-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate?
The canonical SMILES for 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-2,4-dione;methyl 5-chloro-2-[(4-ethyl-2-propan-2-yl-3-pyridinyl)amino]-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate is CCc1ccnc(C(C)C)c1N1C(=O)CC(=O)c2cc(Cl)c(-c3c(F)cccc3OC)c(F)c21.CCc1ccnc(C(C)C)c1Nc1c(C(=O)OC)cc(Cl)c(-c2c(F)cccc2OC)c1F.
What is the InChIKey of 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-2,4-dione;methyl 5-chloro-2-[(4-ethyl-2-propan-2-yl-3-pyridinyl)amino]-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate?
The InChIKey is DPCRARXZQHAYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N2O3.C25H25ClF2N2O3/c1-5-14-9-10-30-24(13(2)3)25(14)31-20(33)12-18(32)15-11-16(27)21(23(29)26(15)31)22-17(28)7-6-8-19(22)34-4;1-6-14-10-11-29-22(13(2)3)23(14)30-24-15(25(31)33-5)12-16(26)19(21(24)28)20-17(27)8-7-9-18(20)32-4/h6-11,13H,5,12H2,1-4H3;7-13,30H,6H2,1-5H3.
What are the key properties of 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-2,4-dione;methyl 5-chloro-2-[(4-ethyl-2-propan-2-yl-3-pyridinyl)amino]-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate?
6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-2,4-dione;methyl 5-chloro-2-[(4-ethyl-2-propan-2-yl-3-pyridinyl)amino]-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate has a molecular weight of 959.86 g/mol, XLogP of 13.53, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-2,4-dione;methyl 5-chloro-2-[(4-ethyl-2-propan-2-yl-3-pyridinyl)amino]-3-fluoro-4-(2-fluoro-6-methoxyphenyl)benzoate is sourced from PubChem (CID 167560509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).