[(3aR,6aS)-3a,6a-difluoro-2-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone

C26H25F4N5O2 — CID 174254238

IUPAC[(3aR,6aS)-3a,6a-difluoro-2-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
SMILESCc1cc(N2C[C@]3(F)CN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@]3(F)C2)nc(C(C)(C)O)c1F
InChIInChI=1S/C26H25F4N5O2/c1-15-10-18(33-21(20(15)28)24(2,3)37)34-11-25(29)13-35(14-26(25,30)12-34)23(36)19-16(6-4-7-17(19)27)22-31-8-5-9-32-22/h4-10,37H,11-14H2,1-3H3/t25-,26+
InChIKeyQMEGGOOGJDYQOT-WMPKNSHKSA-N
MW515.51 g/mol
LogP3.75
Rot. Bonds4

About [(3aR,6aS)-3a,6a-difluoro-2-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone

[(3aR,6aS)-3a,6a-difluoro-2-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone (PubChem CID 174254238) has the molecular formula C26H25F4N5O2 and a molecular weight of 515.51 g/mol. Its IUPAC name is [(3aR,6aS)-3a,6a-difluoro-2-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-3a,6a-difluoro-2-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
PubChem CID174254238
Molecular FormulaC26H25F4N5O2
Molecular Weight515.51 g/mol
Exact Mass515.19
IUPAC Name[(3aR,6aS)-3a,6a-difluoro-2-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
SMILESCc1cc(N2C[C@]3(F)CN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@]3(F)C2)nc(C(C)(C)O)c1F
InChIInChI=1S/C26H25F4N5O2/c1-15-10-18(33-21(20(15)28)24(2,3)37)34-11-25(29)13-35(14-26(25,30)12-34)23(36)19-16(6-4-7-17(19)27)22-31-8-5-9-32-22/h4-10,37H,11-14H2,1-3H3/t25-,26+
InChIKeyQMEGGOOGJDYQOT-WMPKNSHKSA-N
XLogP3.75
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-3a,6a-difluoro-2-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(3aR,6aS)-3a,6a-difluoro-2-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone (CID 174254238) is [(3aR,6aS)-3a,6a-difluoro-2-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(3aR,6aS)-3a,6a-difluoro-2-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(3aR,6aS)-3a,6a-difluoro-2-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone is Cc1cc(N2C[C@]3(F)CN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@]3(F)C2)nc(C(C)(C)O)c1F.
What is the InChIKey of [(3aR,6aS)-3a,6a-difluoro-2-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The InChIKey is QMEGGOOGJDYQOT-WMPKNSHKSA-N. The full InChI is InChI=1S/C26H25F4N5O2/c1-15-10-18(33-21(20(15)28)24(2,3)37)34-11-25(29)13-35(14-26(25,30)12-34)23(36)19-16(6-4-7-17(19)27)22-31-8-5-9-32-22/h4-10,37H,11-14H2,1-3H3/t25-,26+.
What are the key properties of [(3aR,6aS)-3a,6a-difluoro-2-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
[(3aR,6aS)-3a,6a-difluoro-2-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone has a molecular weight of 515.51 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-3a,6a-difluoro-2-[5-fluoro-6-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 174254238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).