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

C22H23F2N5O2 — CID 135302786

IUPAC(8S)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESO=C(N[C@@H](CO)c1ccc(F)cc1F)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C22H23F2N5O2/c23-13-1-2-14(17(24)9-13)18(10-30)28-21(31)16-4-8-29(11-22(16)5-6-22)20-15-3-7-25-19(15)26-12-27-20/h1-3,7,9,12,16,18,30H,4-6,8,10-11H2,(H,28,31)(H,25,26,27)/t16-,18+/m1/s1
InChIKeyKUJLZJZQPLXZJW-AEFFLSMTSA-N
MW427.46 g/mol
LogP2.69
Rot. Bonds5

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

(8S)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 135302786) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is (8S)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID135302786
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name(8S)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESO=C(N[C@@H](CO)c1ccc(F)cc1F)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C22H23F2N5O2/c23-13-1-2-14(17(24)9-13)18(10-30)28-21(31)16-4-8-29(11-22(16)5-6-22)20-15-3-7-25-19(15)26-12-27-20/h1-3,7,9,12,16,18,30H,4-6,8,10-11H2,(H,28,31)(H,25,26,27)/t16-,18+/m1/s1
InChIKeyKUJLZJZQPLXZJW-AEFFLSMTSA-N
XLogP2.69
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The IUPAC name of (8S)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 135302786) is (8S)-N-[(1R)-1-(2,4-difluorophenyl)-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-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The canonical SMILES for (8S)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is O=C(N[C@@H](CO)c1ccc(F)cc1F)[C@H]1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of (8S)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is KUJLZJZQPLXZJW-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c23-13-1-2-14(17(24)9-13)18(10-30)28-21(31)16-4-8-29(11-22(16)5-6-22)20-15-3-7-25-19(15)26-12-27-20/h1-3,7,9,12,16,18,30H,4-6,8,10-11H2,(H,28,31)(H,25,26,27)/t16-,18+/m1/s1.
What are the key properties of (8S)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
(8S)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 135302786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).