[(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

C21H22FN7O — CID 165124177

IUPAC[(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC[C@H]3[C@@H]2CCN3C(=O)c2c(F)cccc2-n2nccn2)n1
InChIInChI=1S/C21H22FN7O/c1-13-12-14(2)26-21(25-13)28-11-7-16-17(28)6-10-27(16)20(30)19-15(22)4-3-5-18(19)29-23-8-9-24-29/h3-5,8-9,12,16-17H,6-7,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyYFCHWBYXYHAAHH-IRXDYDNUSA-N
MW407.45 g/mol
LogP2.31
Rot. Bonds3

About [(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

[(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (PubChem CID 165124177) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is [(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
PubChem CID165124177
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name[(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(N2CC[C@H]3[C@@H]2CCN3C(=O)c2c(F)cccc2-n2nccn2)n1
InChIInChI=1S/C21H22FN7O/c1-13-12-14(2)26-21(25-13)28-11-7-16-17(28)6-10-27(16)20(30)19-15(22)4-3-5-18(19)29-23-8-9-24-29/h3-5,8-9,12,16-17H,6-7,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyYFCHWBYXYHAAHH-IRXDYDNUSA-N
XLogP2.31
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4,6-dimethyl(213C,1,3-15N2)pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 130416230
[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
CID 75952601
[2-fluoro-6-(triazol-2-yl)phenyl]-[8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 75954311
[2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 52920287
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-fluoro-6-(triazol-2-yl)phenyl]methanone;4,6-dimethyl(213C,1,3-15N2)pyrimidine
CID 158602053
[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52915687
[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 67117168
[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52919571
[(4aR,7aR)-6-(4,6-dimethylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 165124193
[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 138612998
[2-fluoro-6-(triazol-2-yl)phenyl]-[(1R,2S,5R)-2-(6-methoxy-1H-benzimidazol-2-yl)-7-methylidene-3-azabicyclo[3.2.0]heptan-3-yl]methanone
CID 170441892
[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
CID 134143002

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (CID 165124177) is [(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is Cc1cc(C)nc(N2CC[C@H]3[C@@H]2CCN3C(=O)c2c(F)cccc2-n2nccn2)n1.
What is the InChIKey of [(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is YFCHWBYXYHAAHH-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-13-12-14(2)26-21(25-13)28-11-7-16-17(28)6-10-27(16)20(30)19-15(22)4-3-5-18(19)29-23-8-9-24-29/h3-5,8-9,12,16-17H,6-7,10-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of [(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
[(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 407.45 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 165124177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).