2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid

C22H18ClF2N3O3 — CID 126554668

IUPAC2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid
SMILESCc1c(CC(C(=O)O)N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)ccc2cn[nH]c12
InChIInChI=1S/C22H18ClF2N3O3/c1-11-12(2-3-14-10-26-27-21(11)14)8-17(22(30)31)28-7-6-13(9-18(28)29)19-16(24)5-4-15(23)20(19)25/h2-5,9-10,17H,6-8H2,1H3,(H,26,27)(H,30,31)
InChIKeyMMJBDWUJVSQGPV-UHFFFAOYSA-N
MW445.85 g/mol
LogP4.11
Rot. Bonds5

About 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid

2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid (PubChem CID 126554668) has the molecular formula C22H18ClF2N3O3 and a molecular weight of 445.85 g/mol. Its IUPAC name is 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid.

Molecular Properties

Compound Name2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid
PubChem CID126554668
Molecular FormulaC22H18ClF2N3O3
Molecular Weight445.85 g/mol
Exact Mass445.10
IUPAC Name2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid
SMILESCc1c(CC(C(=O)O)N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)ccc2cn[nH]c12
InChIInChI=1S/C22H18ClF2N3O3/c1-11-12(2-3-14-10-26-27-21(11)14)8-17(22(30)31)28-7-6-13(9-18(28)29)19-16(24)5-4-15(23)20(19)25/h2-5,9-10,17H,6-8H2,1H3,(H,26,27)(H,30,31)
InChIKeyMMJBDWUJVSQGPV-UHFFFAOYSA-N
XLogP4.11
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid?
The IUPAC name of 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid (CID 126554668) is 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid.
What is the SMILES notation for 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid?
The canonical SMILES for 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid is Cc1c(CC(C(=O)O)N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)ccc2cn[nH]c12.
What is the InChIKey of 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid?
The InChIKey is MMJBDWUJVSQGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O3/c1-11-12(2-3-14-10-26-27-21(11)14)8-17(22(30)31)28-7-6-13(9-18(28)29)19-16(24)5-4-15(23)20(19)25/h2-5,9-10,17H,6-8H2,1H3,(H,26,27)(H,30,31).
What are the key properties of 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid?
2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid has a molecular weight of 445.85 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid is sourced from PubChem (CID 126554668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).