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

C23H25N7O2 — CID 142408675

IUPAC(8S)-N-[(2S)-2-(5-cyano-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESC[C@](CO)(NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2)c1ccc(C#N)cn1
InChIInChI=1S/C23H25N7O2/c1-22(13-31,18-3-2-15(10-24)11-26-18)29-21(32)17-5-9-30(12-23(17)6-7-23)20-16-4-8-25-19(16)27-14-28-20/h2-4,8,11,14,17,31H,5-7,9,12-13H2,1H3,(H,29,32)(H,25,27,28)/t17-,22-/m1/s1
InChIKeyJHTWXUTZSSONEL-VGOFRKELSA-N
MW431.50 g/mol
LogP1.85
Rot. Bonds5

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

(8S)-N-[(2S)-2-(5-cyano-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 142408675) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is (8S)-N-[(2S)-2-(5-cyano-2-pyridinyl)-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-[(2S)-2-(5-cyano-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID142408675
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name(8S)-N-[(2S)-2-(5-cyano-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESC[C@](CO)(NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2)c1ccc(C#N)cn1
InChIInChI=1S/C23H25N7O2/c1-22(13-31,18-3-2-15(10-24)11-26-18)29-21(32)17-5-9-30(12-23(17)6-7-23)20-16-4-8-25-19(16)27-14-28-20/h2-4,8,11,14,17,31H,5-7,9,12-13H2,1H3,(H,29,32)(H,25,27,28)/t17-,22-/m1/s1
InChIKeyJHTWXUTZSSONEL-VGOFRKELSA-N
XLogP1.85
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (8S)-N-[(2S)-2-(5-cyano-2-pyridinyl)-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-[(2S)-2-(5-cyano-2-pyridinyl)-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-[(2S)-2-(5-cyano-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 142408675) is (8S)-N-[(2S)-2-(5-cyano-2-pyridinyl)-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-[(2S)-2-(5-cyano-2-pyridinyl)-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-[(2S)-2-(5-cyano-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is C[C@](CO)(NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2)c1ccc(C#N)cn1.
What is the InChIKey of (8S)-N-[(2S)-2-(5-cyano-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is JHTWXUTZSSONEL-VGOFRKELSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-22(13-31,18-3-2-15(10-24)11-26-18)29-21(32)17-5-9-30(12-23(17)6-7-23)20-16-4-8-25-19(16)27-14-28-20/h2-4,8,11,14,17,31H,5-7,9,12-13H2,1H3,(H,29,32)(H,25,27,28)/t17-,22-/m1/s1.
What are the key properties of (8S)-N-[(2S)-2-(5-cyano-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[(2S)-2-(5-cyano-2-pyridinyl)-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 431.50 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(2S)-2-(5-cyano-2-pyridinyl)-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 142408675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).