Skip to content

(8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

C23H26FN5O3 — CID 151996693

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESO=C(N[C@@H](CO)[C@H](O)c1ccc(F)cc1)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C23H26FN5O3/c24-15-3-1-14(2-4-15)19(31)18(11-30)28-22(32)17-6-10-29(12-23(17)7-8-23)21-16-5-9-25-20(16)26-13-27-21/h1-5,9,13,17-19,30-31H,6-8,10-12H2,(H,28,32)(H,25,26,27)/t17-,18+,19-/m1/s1
InChIKeyUFVDMYGHPYMWIM-CEXWTWQISA-N
MW439.49 g/mol
LogP1.91
Rot. Bonds6

About (8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

(8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 151996693) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is (8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID151996693
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Name(8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESO=C(N[C@@H](CO)[C@H](O)c1ccc(F)cc1)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C23H26FN5O3/c24-15-3-1-14(2-4-15)19(31)18(11-30)28-22(32)17-6-10-29(12-23(17)7-8-23)21-16-5-9-25-20(16)26-13-27-21/h1-5,9,13,17-19,30-31H,6-8,10-12H2,(H,28,32)(H,25,26,27)/t17-,18+,19-/m1/s1
InChIKeyUFVDMYGHPYMWIM-CEXWTWQISA-N
XLogP1.91
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide 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 (8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The IUPAC name of (8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 151996693) is (8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.
What is the SMILES notation for (8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The canonical SMILES for (8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is O=C(N[C@@H](CO)[C@H](O)c1ccc(F)cc1)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of (8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is UFVDMYGHPYMWIM-CEXWTWQISA-N. The full InChI is InChI=1S/C23H26FN5O3/c24-15-3-1-14(2-4-15)19(31)18(11-30)28-22(32)17-6-10-29(12-23(17)7-8-23)21-16-5-9-25-20(16)26-13-27-21/h1-5,9,13,17-19,30-31H,6-8,10-12H2,(H,28,32)(H,25,26,27)/t17-,18+,19-/m1/s1.
What are the key properties of (8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1R,2S)-1-(4-fluorophenyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 151996693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.