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

C22H23N7O — CID 135302998

IUPAC(8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)ethyl]-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)c1ccc(C#N)cn1
InChIInChI=1S/C22H23N7O/c1-14(18-3-2-15(10-23)11-25-18)28-21(30)17-5-9-29(12-22(17)6-7-22)20-16-4-8-24-19(16)26-13-27-20/h2-4,8,11,13-14,17H,5-7,9,12H2,1H3,(H,28,30)(H,24,26,27)/t14-,17+/m0/s1
InChIKeyBTETVJKCVQSACO-WMLDXEAASA-N
MW401.47 g/mol
LogP2.71
Rot. Bonds4

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

(8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 135302998) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is (8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)ethyl]-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)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID135302998
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name(8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)ethyl]-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)c1ccc(C#N)cn1
InChIInChI=1S/C22H23N7O/c1-14(18-3-2-15(10-23)11-25-18)28-21(30)17-5-9-29(12-22(17)6-7-22)20-16-4-8-24-19(16)26-13-27-20/h2-4,8,11,13-14,17H,5-7,9,12H2,1H3,(H,28,30)(H,24,26,27)/t14-,17+/m0/s1
InChIKeyBTETVJKCVQSACO-WMLDXEAASA-N
XLogP2.71
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)ethyl]-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)ethyl]-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)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 135302998) is (8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)ethyl]-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)ethyl]-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)ethyl]-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)c1ccc(C#N)cn1.
What is the InChIKey of (8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is BTETVJKCVQSACO-WMLDXEAASA-N. The full InChI is InChI=1S/C22H23N7O/c1-14(18-3-2-15(10-23)11-25-18)28-21(30)17-5-9-29(12-22(17)6-7-22)20-16-4-8-24-19(16)26-13-27-20/h2-4,8,11,13-14,17H,5-7,9,12H2,1H3,(H,28,30)(H,24,26,27)/t14-,17+/m0/s1.
What are the key properties of (8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1S)-1-(5-cyano-2-pyridinyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 135302998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).