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

C26H25F4N5O — CID 174254165

IUPAC[(3aS,6aR)-3a,6a-difluoro-2-[6-(2-fluoropropan-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)F)c1
InChIInChI=1S/C26H25F4N5O/c1-16-10-19(24(2,3)28)33-20(11-16)34-12-25(29)14-35(15-26(25,30)13-34)23(36)21-17(6-4-7-18(21)27)22-31-8-5-9-32-22/h4-11H,12-15H2,1-3H3/t25-,26+
InChIKeyXZKUGCZJOAQLOW-WMPKNSHKSA-N
MW499.51 g/mol
LogP4.58
Rot. Bonds4

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

[(3aS,6aR)-3a,6a-difluoro-2-[6-(2-fluoropropan-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 174254165) has the molecular formula C26H25F4N5O and a molecular weight of 499.51 g/mol. Its IUPAC name is [(3aS,6aR)-3a,6a-difluoro-2-[6-(2-fluoropropan-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[(3aS,6aR)-3a,6a-difluoro-2-[6-(2-fluoropropan-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 CID174254165
Molecular FormulaC26H25F4N5O
Molecular Weight499.51 g/mol
Exact Mass499.20
IUPAC Name[(3aS,6aR)-3a,6a-difluoro-2-[6-(2-fluoropropan-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)F)c1
InChIInChI=1S/C26H25F4N5O/c1-16-10-19(24(2,3)28)33-20(11-16)34-12-25(29)14-35(15-26(25,30)13-34)23(36)21-17(6-4-7-18(21)27)22-31-8-5-9-32-22/h4-11H,12-15H2,1-3H3/t25-,26+
InChIKeyXZKUGCZJOAQLOW-WMPKNSHKSA-N
XLogP4.58
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-3a,6a-difluoro-2-[6-(2-fluoropropan-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 [(3aS,6aR)-3a,6a-difluoro-2-[6-(2-fluoropropan-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 174254165) is [(3aS,6aR)-3a,6a-difluoro-2-[6-(2-fluoropropan-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 [(3aS,6aR)-3a,6a-difluoro-2-[6-(2-fluoropropan-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 [(3aS,6aR)-3a,6a-difluoro-2-[6-(2-fluoropropan-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)F)c1.
What is the InChIKey of [(3aS,6aR)-3a,6a-difluoro-2-[6-(2-fluoropropan-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 XZKUGCZJOAQLOW-WMPKNSHKSA-N. The full InChI is InChI=1S/C26H25F4N5O/c1-16-10-19(24(2,3)28)33-20(11-16)34-12-25(29)14-35(15-26(25,30)13-34)23(36)21-17(6-4-7-18(21)27)22-31-8-5-9-32-22/h4-11H,12-15H2,1-3H3/t25-,26+.
What are the key properties of [(3aS,6aR)-3a,6a-difluoro-2-[6-(2-fluoropropan-2-yl)-4-methyl-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
[(3aS,6aR)-3a,6a-difluoro-2-[6-(2-fluoropropan-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 499.51 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-3a,6a-difluoro-2-[6-(2-fluoropropan-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 174254165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).