3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one

C29H28FN3O5S — CID 138697496

IUPAC3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one
SMILESCc1c(-c2ccc(S(=O)(=O)c3c(O)nc(COC(C)C)n([C@H]4CCc5ccccc54)c3=O)cc2)ccnc1F
InChIInChI=1S/C29H28FN3O5S/c1-17(2)38-16-25-32-28(34)26(29(35)33(25)24-13-10-19-6-4-5-7-23(19)24)39(36,37)21-11-8-20(9-12-21)22-14-15-31-27(30)18(22)3/h4-9,11-12,14-15,17,24,34H,10,13,16H2,1-3H3/t24-/m0/s1
InChIKeyUMAWBSCOKWFOIP-DEOSSOPVSA-N
MW549.62 g/mol
LogP4.75
Rot. Bonds7

About 3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one

3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one (PubChem CID 138697496) has the molecular formula C29H28FN3O5S and a molecular weight of 549.62 g/mol. Its IUPAC name is 3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one
PubChem CID138697496
Molecular FormulaC29H28FN3O5S
Molecular Weight549.62 g/mol
Exact Mass549.17
IUPAC Name3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one
SMILESCc1c(-c2ccc(S(=O)(=O)c3c(O)nc(COC(C)C)n([C@H]4CCc5ccccc54)c3=O)cc2)ccnc1F
InChIInChI=1S/C29H28FN3O5S/c1-17(2)38-16-25-32-28(34)26(29(35)33(25)24-13-10-19-6-4-5-7-23(19)24)39(36,37)21-11-8-20(9-12-21)22-14-15-31-27(30)18(22)3/h4-9,11-12,14-15,17,24,34H,10,13,16H2,1-3H3/t24-/m0/s1
InChIKeyUMAWBSCOKWFOIP-DEOSSOPVSA-N
XLogP4.75
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The IUPAC name of 3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one (CID 138697496) is 3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The canonical SMILES for 3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one is Cc1c(-c2ccc(S(=O)(=O)c3c(O)nc(COC(C)C)n([C@H]4CCc5ccccc54)c3=O)cc2)ccnc1F.
What is the InChIKey of 3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The InChIKey is UMAWBSCOKWFOIP-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28FN3O5S/c1-17(2)38-16-25-32-28(34)26(29(35)33(25)24-13-10-19-6-4-5-7-23(19)24)39(36,37)21-11-8-20(9-12-21)22-14-15-31-27(30)18(22)3/h4-9,11-12,14-15,17,24,34H,10,13,16H2,1-3H3/t24-/m0/s1.
What are the key properties of 3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one?
3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one has a molecular weight of 549.62 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one is sourced from PubChem (CID 138697496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).