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

C22H25FN6O3 — CID 151381291

IUPAC(8S)-N-[(1S,2S)-1-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESO=C(N[C@@H](CO)[C@H](O)c1ccc(F)cn1)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C22H25FN6O3/c23-13-1-2-16(25-9-13)18(31)17(10-30)28-21(32)15-4-8-29(11-22(15)5-6-22)20-14-3-7-24-19(14)26-12-27-20/h1-3,7,9,12,15,17-18,30-31H,4-6,8,10-11H2,(H,28,32)(H,24,26,27)/t15-,17+,18-/m1/s1
InChIKeyOSLSGUXTZRBDJU-BPQIPLTHSA-N
MW440.48 g/mol
LogP1.31
Rot. Bonds6

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

(8S)-N-[(1S,2S)-1-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 151381291) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is (8S)-N-[(1S,2S)-1-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-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-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID151381291
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name(8S)-N-[(1S,2S)-1-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESO=C(N[C@@H](CO)[C@H](O)c1ccc(F)cn1)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C22H25FN6O3/c23-13-1-2-16(25-9-13)18(31)17(10-30)28-21(32)15-4-8-29(11-22(15)5-6-22)20-14-3-7-24-19(14)26-12-27-20/h1-3,7,9,12,15,17-18,30-31H,4-6,8,10-11H2,(H,28,32)(H,24,26,27)/t15-,17+,18-/m1/s1
InChIKeyOSLSGUXTZRBDJU-BPQIPLTHSA-N
XLogP1.31
TPSA127.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (8S)-N-[(1S,2S)-1-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-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-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-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-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 151381291) is (8S)-N-[(1S,2S)-1-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-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-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-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-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is O=C(N[C@@H](CO)[C@H](O)c1ccc(F)cn1)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of (8S)-N-[(1S,2S)-1-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is OSLSGUXTZRBDJU-BPQIPLTHSA-N. The full InChI is InChI=1S/C22H25FN6O3/c23-13-1-2-16(25-9-13)18(31)17(10-30)28-21(32)15-4-8-29(11-22(15)5-6-22)20-14-3-7-24-19(14)26-12-27-20/h1-3,7,9,12,15,17-18,30-31H,4-6,8,10-11H2,(H,28,32)(H,24,26,27)/t15-,17+,18-/m1/s1.
What are the key properties of (8S)-N-[(1S,2S)-1-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[(1S,2S)-1-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 1.31, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1S,2S)-1-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 151381291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).