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

C22H25FN6O2 — CID 153308877

IUPAC(8S)-N-[(1R,2S)-1-(5-fluoro-2-pyridinyl)-1-hydroxypropan-2-yl]-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)[C@@H](O)c1ccc(F)cn1
InChIInChI=1S/C22H25FN6O2/c1-13(18(30)17-3-2-14(23)10-25-17)28-21(31)16-5-9-29(11-22(16)6-7-22)20-15-4-8-24-19(15)26-12-27-20/h2-4,8,10,12-13,16,18,30H,5-7,9,11H2,1H3,(H,28,31)(H,24,26,27)/t13-,16+,18+/m0/s1
InChIKeyGYIPKRVDTCQKKL-FDQGKXFDSA-N
MW424.48 g/mol
LogP2.34
Rot. Bonds5

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

(8S)-N-[(1R,2S)-1-(5-fluoro-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 153308877) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is (8S)-N-[(1R,2S)-1-(5-fluoro-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-[(1R,2S)-1-(5-fluoro-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID153308877
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name(8S)-N-[(1R,2S)-1-(5-fluoro-2-pyridinyl)-1-hydroxypropan-2-yl]-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)[C@@H](O)c1ccc(F)cn1
InChIInChI=1S/C22H25FN6O2/c1-13(18(30)17-3-2-14(23)10-25-17)28-21(31)16-5-9-29(11-22(16)6-7-22)20-15-4-8-24-19(15)26-12-27-20/h2-4,8,10,12-13,16,18,30H,5-7,9,11H2,1H3,(H,28,31)(H,24,26,27)/t13-,16+,18+/m0/s1
InChIKeyGYIPKRVDTCQKKL-FDQGKXFDSA-N
XLogP2.34
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (8S)-N-[(1R,2S)-1-(5-fluoro-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-[(1R,2S)-1-(5-fluoro-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-[(1R,2S)-1-(5-fluoro-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 153308877) is (8S)-N-[(1R,2S)-1-(5-fluoro-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-[(1R,2S)-1-(5-fluoro-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-[(1R,2S)-1-(5-fluoro-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@H](NC(=O)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2)[C@@H](O)c1ccc(F)cn1.
What is the InChIKey of (8S)-N-[(1R,2S)-1-(5-fluoro-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 GYIPKRVDTCQKKL-FDQGKXFDSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-13(18(30)17-3-2-14(23)10-25-17)28-21(31)16-5-9-29(11-22(16)6-7-22)20-15-4-8-24-19(15)26-12-27-20/h2-4,8,10,12-13,16,18,30H,5-7,9,11H2,1H3,(H,28,31)(H,24,26,27)/t13-,16+,18+/m0/s1.
What are the key properties of (8S)-N-[(1R,2S)-1-(5-fluoro-2-pyridinyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[(1R,2S)-1-(5-fluoro-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 424.48 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1R,2S)-1-(5-fluoro-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 153308877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).