[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate

C25H23FN4O3S — CID 144998466

IUPAC[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate
SMILESCSc1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)N3C[C@@H]4C[C@H]3CO4)ccc12.O
InChIInChI=1S/C25H21FN4O2S.H2O/c1-33-23-13-30(25-27-10-16(11-28-25)19-4-2-3-5-21(19)26)22-8-15(6-7-20(22)23)24(31)29-12-18-9-17(29)14-32-18;/h2-8,10-11,13,17-18H,9,12,14H2,1H3;1H2/t17-,18-;/m0./s1
InChIKeyQAFZDGXLOFPOJR-APTPAJQOSA-N
MW478.55 g/mol
LogP3.74
Rot. Bonds4

About [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate

[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate (PubChem CID 144998466) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate.

Molecular Properties

Compound Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate
PubChem CID144998466
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate
SMILESCSc1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)N3C[C@@H]4C[C@H]3CO4)ccc12.O
InChIInChI=1S/C25H21FN4O2S.H2O/c1-33-23-13-30(25-27-10-16(11-28-25)19-4-2-3-5-21(19)26)22-8-15(6-7-20(22)23)24(31)29-12-18-9-17(29)14-32-18;/h2-8,10-11,13,17-18H,9,12,14H2,1H3;1H2/t17-,18-;/m0./s1
InChIKeyQAFZDGXLOFPOJR-APTPAJQOSA-N
XLogP3.74
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate?
The IUPAC name of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate (CID 144998466) is [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate.
What is the SMILES notation for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate?
The canonical SMILES for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate is CSc1cn(-c2ncc(-c3ccccc3F)cn2)c2cc(C(=O)N3C[C@@H]4C[C@H]3CO4)ccc12.O.
What is the InChIKey of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate?
The InChIKey is QAFZDGXLOFPOJR-APTPAJQOSA-N. The full InChI is InChI=1S/C25H21FN4O2S.H2O/c1-33-23-13-30(25-27-10-16(11-28-25)19-4-2-3-5-21(19)26)22-8-15(6-7-20(22)23)24(31)29-12-18-9-17(29)14-32-18;/h2-8,10-11,13,17-18H,9,12,14H2,1H3;1H2/t17-,18-;/m0./s1.
What are the key properties of [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate?
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate has a molecular weight of 478.55 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone;hydrate is sourced from PubChem (CID 144998466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).