3-[[5-[5-chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

C28H20ClF2N3O4 — CID 71059927

IUPAC3-[[5-[5-chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2C(=O)Nc2ccc(-c3ccc(F)cc3F)cc2)cn1
InChIInChI=1S/C28H20ClF2N3O4/c29-18-4-8-22(23(13-18)17-3-10-25(33-15-17)28(38)32-12-11-26(35)36)27(37)34-20-6-1-16(2-7-20)21-9-5-19(30)14-24(21)31/h1-10,13-15H,11-12H2,(H,32,38)(H,34,37)(H,35,36)
InChIKeyPGKBUKQBBMUPIN-UHFFFAOYSA-N
MW535.93 g/mol
LogP5.80
Rot. Bonds8

About 3-[[5-[5-chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[5-chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71059927) has the molecular formula C28H20ClF2N3O4 and a molecular weight of 535.93 g/mol. Its IUPAC name is 3-[[5-[5-chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[5-chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID71059927
Molecular FormulaC28H20ClF2N3O4
Molecular Weight535.93 g/mol
Exact Mass535.11
IUPAC Name3-[[5-[5-chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2C(=O)Nc2ccc(-c3ccc(F)cc3F)cc2)cn1
InChIInChI=1S/C28H20ClF2N3O4/c29-18-4-8-22(23(13-18)17-3-10-25(33-15-17)28(38)32-12-11-26(35)36)27(37)34-20-6-1-16(2-7-20)21-9-5-19(30)14-24(21)31/h1-10,13-15H,11-12H2,(H,32,38)(H,34,37)(H,35,36)
InChIKeyPGKBUKQBBMUPIN-UHFFFAOYSA-N
XLogP5.80
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.93
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[5-chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71059927) is 3-[[5-[5-chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[5-chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[5-chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2C(=O)Nc2ccc(-c3ccc(F)cc3F)cc2)cn1.
What is the InChIKey of 3-[[5-[5-chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is PGKBUKQBBMUPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2N3O4/c29-18-4-8-22(23(13-18)17-3-10-25(33-15-17)28(38)32-12-11-26(35)36)27(37)34-20-6-1-16(2-7-20)21-9-5-19(30)14-24(21)31/h1-10,13-15H,11-12H2,(H,32,38)(H,34,37)(H,35,36).
What are the key properties of 3-[[5-[5-chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[5-chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 535.93 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-chloro-2-[[4-(2,4-difluorophenyl)phenyl]carbamoyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71059927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).