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

C22H23N7O2 — CID 135302964

IUPAC(8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESN#Cc1ccc([C@@H](CO)NC(=O)[C@H]2CCN(c3ncnc4[nH]ccc34)CC23CC3)nc1
InChIInChI=1S/C22H23N7O2/c23-9-14-1-2-17(25-10-14)18(11-30)28-21(31)16-4-8-29(12-22(16)5-6-22)20-15-3-7-24-19(15)26-13-27-20/h1-3,7,10,13,16,18,30H,4-6,8,11-12H2,(H,28,31)(H,24,26,27)/t16-,18-/m1/s1
InChIKeyVAPXMSVMFDXJEC-SJLPKXTDSA-N
MW417.47 g/mol
LogP1.68
Rot. Bonds5

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

(8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 135302964) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is (8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID135302964
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name(8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESN#Cc1ccc([C@@H](CO)NC(=O)[C@H]2CCN(c3ncnc4[nH]ccc34)CC23CC3)nc1
InChIInChI=1S/C22H23N7O2/c23-9-14-1-2-17(25-10-14)18(11-30)28-21(31)16-4-8-29(12-22(16)5-6-22)20-15-3-7-24-19(15)26-13-27-20/h1-3,7,10,13,16,18,30H,4-6,8,11-12H2,(H,28,31)(H,24,26,27)/t16-,18-/m1/s1
InChIKeyVAPXMSVMFDXJEC-SJLPKXTDSA-N
XLogP1.68
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)-2-hydroxyethyl]-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)-1-(5-cyano-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The IUPAC name of (8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 135302964) is (8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)-2-hydroxyethyl]-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)-1-(5-cyano-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The canonical SMILES for (8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is N#Cc1ccc([C@@H](CO)NC(=O)[C@H]2CCN(c3ncnc4[nH]ccc34)CC23CC3)nc1.
What is the InChIKey of (8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is VAPXMSVMFDXJEC-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H23N7O2/c23-9-14-1-2-17(25-10-14)18(11-30)28-21(31)16-4-8-29(12-22(16)5-6-22)20-15-3-7-24-19(15)26-13-27-20/h1-3,7,10,13,16,18,30H,4-6,8,11-12H2,(H,28,31)(H,24,26,27)/t16-,18-/m1/s1.
What are the key properties of (8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 135302964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).