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

C23H26FN5O2 — CID 135302805

IUPAC(8S)-N-[(1S,2S)-1-(3-fluorophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2)[C@@H](O)c1cccc(F)c1
InChIInChI=1S/C23H26FN5O2/c1-14(19(30)15-3-2-4-16(24)11-15)28-22(31)18-6-10-29(12-23(18)7-8-23)21-17-5-9-25-20(17)26-13-27-21/h2-5,9,11,13-14,18-19,30H,6-8,10,12H2,1H3,(H,28,31)(H,25,26,27)/t14-,18+,19+/m0/s1
InChIKeyKKDVIQCUWBSAFO-GDIGMMSISA-N
MW423.49 g/mol
LogP2.94
Rot. Bonds5

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

(8S)-N-[(1S,2S)-1-(3-fluorophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 135302805) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is (8S)-N-[(1S,2S)-1-(3-fluorophenyl)-1-hydroxypropan-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-(3-fluorophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID135302805
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name(8S)-N-[(1S,2S)-1-(3-fluorophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2)[C@@H](O)c1cccc(F)c1
InChIInChI=1S/C23H26FN5O2/c1-14(19(30)15-3-2-4-16(24)11-15)28-22(31)18-6-10-29(12-23(18)7-8-23)21-17-5-9-25-20(17)26-13-27-21/h2-5,9,11,13-14,18-19,30H,6-8,10,12H2,1H3,(H,28,31)(H,25,26,27)/t14-,18+,19+/m0/s1
InChIKeyKKDVIQCUWBSAFO-GDIGMMSISA-N
XLogP2.94
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (8S)-N-[(1S,2S)-1-(3-fluorophenyl)-1-hydroxypropan-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-(3-fluorophenyl)-1-hydroxypropan-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-(3-fluorophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 135302805) is (8S)-N-[(1S,2S)-1-(3-fluorophenyl)-1-hydroxypropan-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-(3-fluorophenyl)-1-hydroxypropan-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-(3-fluorophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is C[C@H](NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2)[C@@H](O)c1cccc(F)c1.
What is the InChIKey of (8S)-N-[(1S,2S)-1-(3-fluorophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is KKDVIQCUWBSAFO-GDIGMMSISA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-14(19(30)15-3-2-4-16(24)11-15)28-22(31)18-6-10-29(12-23(18)7-8-23)21-17-5-9-25-20(17)26-13-27-21/h2-5,9,11,13-14,18-19,30H,6-8,10,12H2,1H3,(H,28,31)(H,25,26,27)/t14-,18+,19+/m0/s1.
What are the key properties of (8S)-N-[(1S,2S)-1-(3-fluorophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[(1S,2S)-1-(3-fluorophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1S,2S)-1-(3-fluorophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 135302805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).