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

C22H23F2N5O — CID 135302916

IUPACN-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(c2ncnc3[nH]ccc23)CC12CC2)c1ccc(F)c(F)c1
InChIInChI=1S/C22H23F2N5O/c1-13(14-2-3-17(23)18(24)10-14)28-21(30)16-5-9-29(11-22(16)6-7-22)20-15-4-8-25-19(15)26-12-27-20/h2-4,8,10,12-13,16H,5-7,9,11H2,1H3,(H,28,30)(H,25,26,27)/t13-,16?/m1/s1
InChIKeyCSNQYJSCCPXIHV-JBZHPUCOSA-N
MW411.46 g/mol
LogP3.72
Rot. Bonds4

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

N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 135302916) has the molecular formula C22H23F2N5O and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID135302916
Molecular FormulaC22H23F2N5O
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC NameN-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(c2ncnc3[nH]ccc23)CC12CC2)c1ccc(F)c(F)c1
InChIInChI=1S/C22H23F2N5O/c1-13(14-2-3-17(23)18(24)10-14)28-21(30)16-5-9-29(11-22(16)6-7-22)20-15-4-8-25-19(15)26-12-27-20/h2-4,8,10,12-13,16H,5-7,9,11H2,1H3,(H,28,30)(H,25,26,27)/t13-,16?/m1/s1
InChIKeyCSNQYJSCCPXIHV-JBZHPUCOSA-N
XLogP3.72
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide with MolForge

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Related Compounds

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CID 11996779
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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The IUPAC name of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 135302916) is N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is C[C@@H](NC(=O)C1CCN(c2ncnc3[nH]ccc23)CC12CC2)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is CSNQYJSCCPXIHV-JBZHPUCOSA-N. The full InChI is InChI=1S/C22H23F2N5O/c1-13(14-2-3-17(23)18(24)10-14)28-21(30)16-5-9-29(11-22(16)6-7-22)20-15-4-8-25-19(15)26-12-27-20/h2-4,8,10,12-13,16H,5-7,9,11H2,1H3,(H,28,30)(H,25,26,27)/t13-,16?/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 135302916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).