3-[(5S)-3-[3-fluoro-4-[5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)-2-pyridinyl]-6-methyl-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]benzamide

C26H25FN8O4 — CID 178109144

IUPAC3-[(5S)-3-[3-fluoro-4-[5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)-2-pyridinyl]-6-methyl-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]benzamide
SMILESCOc1nn(C)c(=O)n1-c1ccc(-c2cc(C)nc(N3C[C@H](C)N(c4cccc(C(N)=O)c4)C3=O)c2F)nc1
InChIInChI=1S/C26H25FN8O4/c1-14-10-19(20-9-8-18(12-29-20)35-24(39-4)31-32(3)25(35)37)21(27)23(30-14)33-13-15(2)34(26(33)38)17-7-5-6-16(11-17)22(28)36/h5-12,15H,13H2,1-4H3,(H2,28,36)/t15-/m0/s1
InChIKeyZMPMICCQMDKEIL-HNNXBMFYSA-N
MW532.54 g/mol
LogP2.42
Rot. Bonds6

About 3-[(5S)-3-[3-fluoro-4-[5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)-2-pyridinyl]-6-methyl-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]benzamide

3-[(5S)-3-[3-fluoro-4-[5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)-2-pyridinyl]-6-methyl-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]benzamide (PubChem CID 178109144) has the molecular formula C26H25FN8O4 and a molecular weight of 532.54 g/mol. Its IUPAC name is 3-[(5S)-3-[3-fluoro-4-[5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)-2-pyridinyl]-6-methyl-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]benzamide.

Molecular Properties

Compound Name3-[(5S)-3-[3-fluoro-4-[5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)-2-pyridinyl]-6-methyl-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]benzamide
PubChem CID178109144
Molecular FormulaC26H25FN8O4
Molecular Weight532.54 g/mol
Exact Mass532.20
IUPAC Name3-[(5S)-3-[3-fluoro-4-[5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)-2-pyridinyl]-6-methyl-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]benzamide
SMILESCOc1nn(C)c(=O)n1-c1ccc(-c2cc(C)nc(N3C[C@H](C)N(c4cccc(C(N)=O)c4)C3=O)c2F)nc1
InChIInChI=1S/C26H25FN8O4/c1-14-10-19(20-9-8-18(12-29-20)35-24(39-4)31-32(3)25(35)37)21(27)23(30-14)33-13-15(2)34(26(33)38)17-7-5-6-16(11-17)22(28)36/h5-12,15H,13H2,1-4H3,(H2,28,36)/t15-/m0/s1
InChIKeyZMPMICCQMDKEIL-HNNXBMFYSA-N
XLogP2.42
TPSA141.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-3-[3-fluoro-4-[5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)-2-pyridinyl]-6-methyl-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]benzamide?
The IUPAC name of 3-[(5S)-3-[3-fluoro-4-[5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)-2-pyridinyl]-6-methyl-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]benzamide (CID 178109144) is 3-[(5S)-3-[3-fluoro-4-[5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)-2-pyridinyl]-6-methyl-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]benzamide.
What is the SMILES notation for 3-[(5S)-3-[3-fluoro-4-[5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)-2-pyridinyl]-6-methyl-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]benzamide?
The canonical SMILES for 3-[(5S)-3-[3-fluoro-4-[5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)-2-pyridinyl]-6-methyl-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]benzamide is COc1nn(C)c(=O)n1-c1ccc(-c2cc(C)nc(N3C[C@H](C)N(c4cccc(C(N)=O)c4)C3=O)c2F)nc1.
What is the InChIKey of 3-[(5S)-3-[3-fluoro-4-[5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)-2-pyridinyl]-6-methyl-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]benzamide?
The InChIKey is ZMPMICCQMDKEIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H25FN8O4/c1-14-10-19(20-9-8-18(12-29-20)35-24(39-4)31-32(3)25(35)37)21(27)23(30-14)33-13-15(2)34(26(33)38)17-7-5-6-16(11-17)22(28)36/h5-12,15H,13H2,1-4H3,(H2,28,36)/t15-/m0/s1.
What are the key properties of 3-[(5S)-3-[3-fluoro-4-[5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)-2-pyridinyl]-6-methyl-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]benzamide?
3-[(5S)-3-[3-fluoro-4-[5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)-2-pyridinyl]-6-methyl-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]benzamide has a molecular weight of 532.54 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-3-[3-fluoro-4-[5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)-2-pyridinyl]-6-methyl-2-pyridinyl]-5-methyl-2-oxoimidazolidin-1-yl]benzamide is sourced from PubChem (CID 178109144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).