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

C21H23FN6O2 — CID 135289838

IUPAC(8S)-N-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESO=C(NC[C@H](O)c1ccc(F)cn1)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C21H23FN6O2/c22-13-1-2-16(24-9-13)17(29)10-25-20(30)15-4-8-28(11-21(15)5-6-21)19-14-3-7-23-18(14)26-12-27-19/h1-3,7,9,12,15,17,29H,4-6,8,10-11H2,(H,25,30)(H,23,26,27)/t15-,17+/m1/s1
InChIKeyHUGPLCWWVOYGRE-WBVHZDCISA-N
MW410.45 g/mol
LogP1.95
Rot. Bonds5

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

(8S)-N-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 135289838) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is (8S)-N-[(2S)-2-(5-fluoro-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-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID135289838
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name(8S)-N-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESO=C(NC[C@H](O)c1ccc(F)cn1)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C21H23FN6O2/c22-13-1-2-16(24-9-13)17(29)10-25-20(30)15-4-8-28(11-21(15)5-6-21)19-14-3-7-23-18(14)26-12-27-19/h1-3,7,9,12,15,17,29H,4-6,8,10-11H2,(H,25,30)(H,23,26,27)/t15-,17+/m1/s1
InChIKeyHUGPLCWWVOYGRE-WBVHZDCISA-N
XLogP1.95
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (8S)-N-[(2S)-2-(5-fluoro-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-[(2S)-2-(5-fluoro-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-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 135289838) is (8S)-N-[(2S)-2-(5-fluoro-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-[(2S)-2-(5-fluoro-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-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is O=C(NC[C@H](O)c1ccc(F)cn1)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of (8S)-N-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is HUGPLCWWVOYGRE-WBVHZDCISA-N. The full InChI is InChI=1S/C21H23FN6O2/c22-13-1-2-16(24-9-13)17(29)10-25-20(30)15-4-8-28(11-21(15)5-6-21)19-14-3-7-23-18(14)26-12-27-19/h1-3,7,9,12,15,17,29H,4-6,8,10-11H2,(H,25,30)(H,23,26,27)/t15-,17+/m1/s1.
What are the key properties of (8S)-N-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[(2S)-2-(5-fluoro-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 410.45 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(2S)-2-(5-fluoro-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 135289838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).