(8S)-N-[(1S,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 153308867

IUPAC(8S)-N-[(1S,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-QYZOEREBSA-N
MW439.49 g/mol
LogP1.91
Rot. Bonds6

About (8S)-N-[(1S,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-[(1S,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 153308867) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is (8S)-N-[(1S,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-[(1S,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 CID153308867
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Name(8S)-N-[(1S,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-QYZOEREBSA-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-[(1S,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

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(1S,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-[(1S,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 153308867) is (8S)-N-[(1S,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-[(1S,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-[(1S,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-[(1S,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-QYZOEREBSA-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-[(1S,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-[(1S,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-[(1S,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 153308867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).