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

C28H26N8O3 — CID 166492577

IUPAC1-[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(Nc2ccc(-n3ccccc3=O)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C28H26N8O3/c1-4-23(37)20-16-30-25(33-24-12-11-18(15-29-24)36-13-6-5-10-26(36)38)14-22(20)32-21-9-7-8-19(27(21)39-3)28-31-17-35(2)34-28/h5-17H,4H2,1-3H3,(H2,29,30,32,33)
InChIKeyFLRBLWORDRWAES-UHFFFAOYSA-N
MW522.57 g/mol
LogP4.51
Rot. Bonds9

About 1-[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-[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 166492577) has the molecular formula C28H26N8O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is 1-[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-[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 CID166492577
Molecular FormulaC28H26N8O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Name1-[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(Nc2ccc(-n3ccccc3=O)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C28H26N8O3/c1-4-23(37)20-16-30-25(33-24-12-11-18(15-29-24)36-13-6-5-10-26(36)38)14-22(20)32-21-9-7-8-19(27(21)39-3)28-31-17-35(2)34-28/h5-17H,4H2,1-3H3,(H2,29,30,32,33)
InChIKeyFLRBLWORDRWAES-UHFFFAOYSA-N
XLogP4.51
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[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-[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-[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 166492577) is 1-[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-[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-[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(Nc2ccc(-n3ccccc3=O)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 1-[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 FLRBLWORDRWAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O3/c1-4-23(37)20-16-30-25(33-24-12-11-18(15-29-24)36-13-6-5-10-26(36)38)14-22(20)32-21-9-7-8-19(27(21)39-3)28-31-17-35(2)34-28/h5-17H,4H2,1-3H3,(H2,29,30,32,33).
What are the key properties of 1-[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-[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 522.57 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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 166492577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).