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

C23H25F2N5O2 — CID 148813371

IUPAC(8S)-N-[(1S,2S)-1-(3,4-difluorophenyl)-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)c(F)c1
InChIInChI=1S/C23H25F2N5O2/c1-13(19(31)14-2-3-17(24)18(25)10-14)29-22(32)16-5-9-30(11-23(16)6-7-23)21-15-4-8-26-20(15)27-12-28-21/h2-4,8,10,12-13,16,19,31H,5-7,9,11H2,1H3,(H,29,32)(H,26,27,28)/t13-,16+,19+/m0/s1
InChIKeyOQIZMZMHKCLIOD-URKNILKWSA-N
MW441.48 g/mol
LogP3.08
Rot. Bonds5

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

(8S)-N-[(1S,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 148813371) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is (8S)-N-[(1S,2S)-1-(3,4-difluorophenyl)-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-[(1S,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID148813371
Molecular FormulaC23H25F2N5O2
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC Name(8S)-N-[(1S,2S)-1-(3,4-difluorophenyl)-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)c(F)c1
InChIInChI=1S/C23H25F2N5O2/c1-13(19(31)14-2-3-17(24)18(25)10-14)29-22(32)16-5-9-30(11-23(16)6-7-23)21-15-4-8-26-20(15)27-12-28-21/h2-4,8,10,12-13,16,19,31H,5-7,9,11H2,1H3,(H,29,32)(H,26,27,28)/t13-,16+,19+/m0/s1
InChIKeyOQIZMZMHKCLIOD-URKNILKWSA-N
XLogP3.08
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (8S)-N-[(1S,2S)-1-(3,4-difluorophenyl)-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-[(1S,2S)-1-(3,4-difluorophenyl)-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-[(1S,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 148813371) is (8S)-N-[(1S,2S)-1-(3,4-difluorophenyl)-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-[(1S,2S)-1-(3,4-difluorophenyl)-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-[(1S,2S)-1-(3,4-difluorophenyl)-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)c(F)c1.
What is the InChIKey of (8S)-N-[(1S,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is OQIZMZMHKCLIOD-URKNILKWSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-13(19(31)14-2-3-17(24)18(25)10-14)29-22(32)16-5-9-30(11-23(16)6-7-23)21-15-4-8-26-20(15)27-12-28-21/h2-4,8,10,12-13,16,19,31H,5-7,9,11H2,1H3,(H,29,32)(H,26,27,28)/t13-,16+,19+/m0/s1.
What are the key properties of (8S)-N-[(1S,2S)-1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[(1S,2S)-1-(3,4-difluorophenyl)-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 441.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1S,2S)-1-(3,4-difluorophenyl)-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 148813371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).