1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one

C26H28FN7O — CID 155768181

IUPAC1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one
SMILES[H]/N=C/c1cc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)CCNC4C)c2=O)ccc1NC
InChIInChI=1S/C26H28FN7O/c1-15-11-20(12-16(2)24(15)27)34-25(23-17(3)30-8-7-22(23)31-34)33-10-9-32(26(33)35)19-5-6-21(29-4)18(13-19)14-28/h5-6,9-14,17,28-30H,7-8H2,1-4H3/b28-14+
InChIKeyYEZYFXPUNZPKKK-CCVNUDIWSA-N
MW473.56 g/mol
LogP3.82
Rot. Bonds5

About 1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one

1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one (PubChem CID 155768181) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one.

Molecular Properties

Compound Name1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one
PubChem CID155768181
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one
SMILES[H]/N=C/c1cc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)CCNC4C)c2=O)ccc1NC
InChIInChI=1S/C26H28FN7O/c1-15-11-20(12-16(2)24(15)27)34-25(23-17(3)30-8-7-22(23)31-34)33-10-9-32(26(33)35)19-5-6-21(29-4)18(13-19)14-28/h5-6,9-14,17,28-30H,7-8H2,1-4H3/b28-14+
InChIKeyYEZYFXPUNZPKKK-CCVNUDIWSA-N
XLogP3.82
TPSA92.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one?
The IUPAC name of 1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one (CID 155768181) is 1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one.
What is the SMILES notation for 1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one?
The canonical SMILES for 1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one is [H]/N=C/c1cc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)CCNC4C)c2=O)ccc1NC.
What is the InChIKey of 1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one?
The InChIKey is YEZYFXPUNZPKKK-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-15-11-20(12-16(2)24(15)27)34-25(23-17(3)30-8-7-22(23)31-34)33-10-9-32(26(33)35)19-5-6-21(29-4)18(13-19)14-28/h5-6,9-14,17,28-30H,7-8H2,1-4H3/b28-14+.
What are the key properties of 1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one?
1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one has a molecular weight of 473.56 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-3-[3-methanimidoyl-4-(methylamino)phenyl]imidazol-2-one is sourced from PubChem (CID 155768181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).