5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one

C22H28FN7O — CID 167305188

IUPAC5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one
SMILESCC[C@@]1(C)CCCC[C@@H](N(C)c2cnc(-c3c[nH]c(-n4ccnc4)cc3=O)nn2)[C@@H]1F
InChIInChI=1S/C22H28FN7O/c1-4-22(2)8-6-5-7-16(20(22)23)29(3)19-13-26-21(28-27-19)15-12-25-18(11-17(15)31)30-10-9-24-14-30/h9-14,16,20H,4-8H2,1-3H3,(H,25,31)/t16-,20+,22+/m1/s1
InChIKeyJZBSPJBTDMBKID-BUVFEPMLSA-N
MW425.51 g/mol
LogP3.55
Rot. Bonds5

About 5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one

5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one (PubChem CID 167305188) has the molecular formula C22H28FN7O and a molecular weight of 425.51 g/mol. Its IUPAC name is 5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one
PubChem CID167305188
Molecular FormulaC22H28FN7O
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Name5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one
SMILESCC[C@@]1(C)CCCC[C@@H](N(C)c2cnc(-c3c[nH]c(-n4ccnc4)cc3=O)nn2)[C@@H]1F
InChIInChI=1S/C22H28FN7O/c1-4-22(2)8-6-5-7-16(20(22)23)29(3)19-13-26-21(28-27-19)15-12-25-18(11-17(15)31)30-10-9-24-14-30/h9-14,16,20H,4-8H2,1-3H3,(H,25,31)/t16-,20+,22+/m1/s1
InChIKeyJZBSPJBTDMBKID-BUVFEPMLSA-N
XLogP3.55
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The IUPAC name of 5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one (CID 167305188) is 5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one.
What is the SMILES notation for 5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The canonical SMILES for 5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one is CC[C@@]1(C)CCCC[C@@H](N(C)c2cnc(-c3c[nH]c(-n4ccnc4)cc3=O)nn2)[C@@H]1F.
What is the InChIKey of 5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The InChIKey is JZBSPJBTDMBKID-BUVFEPMLSA-N. The full InChI is InChI=1S/C22H28FN7O/c1-4-22(2)8-6-5-7-16(20(22)23)29(3)19-13-26-21(28-27-19)15-12-25-18(11-17(15)31)30-10-9-24-14-30/h9-14,16,20H,4-8H2,1-3H3,(H,25,31)/t16-,20+,22+/m1/s1.
What are the key properties of 5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one has a molecular weight of 425.51 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1R,2R,3S)-3-ethyl-2-fluoro-3-methylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one is sourced from PubChem (CID 167305188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).