1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one

C28H25FN8O3 — CID 166798902

IUPAC1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one
SMILESCCC(=O)c1cnc(Nc2ncc(-n3ccccc3=O)cc2F)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C28H25FN8O3/c1-4-23(38)19-15-30-24(34-28-20(29)12-17(14-31-28)37-11-6-5-10-25(37)39)13-22(19)33-21-9-7-8-18(26(21)40-3)27-32-16-36(2)35-27/h5-16H,4H2,1-3H3,(H2,30,31,33,34)
InChIKeyKVDVVFIFOAHIRS-UHFFFAOYSA-N
MW540.56 g/mol
LogP4.65
Rot. Bonds9

About 1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one

1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one (PubChem CID 166798902) has the molecular formula C28H25FN8O3 and a molecular weight of 540.56 g/mol. Its IUPAC name is 1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one
PubChem CID166798902
Molecular FormulaC28H25FN8O3
Molecular Weight540.56 g/mol
Exact Mass540.20
IUPAC Name1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one
SMILESCCC(=O)c1cnc(Nc2ncc(-n3ccccc3=O)cc2F)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C28H25FN8O3/c1-4-23(38)19-15-30-24(34-28-20(29)12-17(14-31-28)37-11-6-5-10-25(37)39)13-22(19)33-21-9-7-8-18(26(21)40-3)27-32-16-36(2)35-27/h5-16H,4H2,1-3H3,(H2,30,31,33,34)
InChIKeyKVDVVFIFOAHIRS-UHFFFAOYSA-N
XLogP4.65
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one?
The IUPAC name of 1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one (CID 166798902) is 1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one.
What is the SMILES notation for 1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one?
The canonical SMILES for 1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one is CCC(=O)c1cnc(Nc2ncc(-n3ccccc3=O)cc2F)cc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one?
The InChIKey is KVDVVFIFOAHIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O3/c1-4-23(38)19-15-30-24(34-28-20(29)12-17(14-31-28)37-11-6-5-10-25(37)39)13-22(19)33-21-9-7-8-18(26(21)40-3)27-32-16-36(2)35-27/h5-16H,4H2,1-3H3,(H2,30,31,33,34).
What are the key properties of 1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one?
1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one has a molecular weight of 540.56 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-6-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]amino]-3-pyridinyl]pyridin-2-one is sourced from PubChem (CID 166798902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).