5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid

C42H35F2N5O6 — CID 162119993

IUPAC5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid
SMILESCOc1ncc(Nc2ccc(C3CC3)cc2C(=O)O)cc1-c1ccccc1.O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2c(F)cc(O)cc2F)nc1
InChIInChI=1S/C22H20N2O3.C20H15F2N3O3/c1-27-21-18(15-5-3-2-4-6-15)12-17(13-23-21)24-20-10-9-16(14-7-8-14)11-19(20)22(25)26;21-15-6-13(26)7-16(22)18(15)19-23-8-12(9-24-19)25-17-4-3-11(10-1-2-10)5-14(17)20(27)28/h2-6,9-14,24H,7-8H2,1H3,(H,25,26);3-10,25-26H,1-2H2,(H,27,28)
InChIKeyZHGXJKJJHRTGKX-UHFFFAOYSA-N
MW743.77 g/mol
LogP9.52
Rot. Bonds11

About 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid

5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid (PubChem CID 162119993) has the molecular formula C42H35F2N5O6 and a molecular weight of 743.77 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid
PubChem CID162119993
Molecular FormulaC42H35F2N5O6
Molecular Weight743.77 g/mol
Exact Mass743.26
IUPAC Name5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid
SMILESCOc1ncc(Nc2ccc(C3CC3)cc2C(=O)O)cc1-c1ccccc1.O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2c(F)cc(O)cc2F)nc1
InChIInChI=1S/C22H20N2O3.C20H15F2N3O3/c1-27-21-18(15-5-3-2-4-6-15)12-17(13-23-21)24-20-10-9-16(14-7-8-14)11-19(20)22(25)26;21-15-6-13(26)7-16(22)18(15)19-23-8-12(9-24-19)25-17-4-3-11(10-1-2-10)5-14(17)20(27)28/h2-6,9-14,24H,7-8H2,1H3,(H,25,26);3-10,25-26H,1-2H2,(H,27,28)
InChIKeyZHGXJKJJHRTGKX-UHFFFAOYSA-N
XLogP9.52
TPSA166.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.77
LogP ≤ 59.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid?
The IUPAC name of 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid (CID 162119993) is 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid?
The canonical SMILES for 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid is COc1ncc(Nc2ccc(C3CC3)cc2C(=O)O)cc1-c1ccccc1.O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2c(F)cc(O)cc2F)nc1.
What is the InChIKey of 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid?
The InChIKey is ZHGXJKJJHRTGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3.C20H15F2N3O3/c1-27-21-18(15-5-3-2-4-6-15)12-17(13-23-21)24-20-10-9-16(14-7-8-14)11-19(20)22(25)26;21-15-6-13(26)7-16(22)18(15)19-23-8-12(9-24-19)25-17-4-3-11(10-1-2-10)5-14(17)20(27)28/h2-6,9-14,24H,7-8H2,1H3,(H,25,26);3-10,25-26H,1-2H2,(H,27,28).
What are the key properties of 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid?
5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid has a molecular weight of 743.77 g/mol, XLogP of 9.52, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[2-(2,6-difluoro-4-hydroxyphenyl)pyrimidin-5-yl]amino]benzoic acid;5-cyclopropyl-2-[(6-methoxy-5-phenyl-3-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 162119993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).