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

C22H24FN5O — CID 135289827

IUPACN-[1-(4-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESCC(NC(=O)C1CCN(c2ncnc3[nH]ccc23)CC12CC2)c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O/c1-14(15-2-4-16(23)5-3-15)27-21(29)18-7-11-28(12-22(18)8-9-22)20-17-6-10-24-19(17)25-13-26-20/h2-6,10,13-14,18H,7-9,11-12H2,1H3,(H,27,29)(H,24,25,26)
InChIKeyDYCRWKRLYMOLJZ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.58
Rot. Bonds4

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

N-[1-(4-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 135289827) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID135289827
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESCC(NC(=O)C1CCN(c2ncnc3[nH]ccc23)CC12CC2)c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O/c1-14(15-2-4-16(23)5-3-15)27-21(29)18-7-11-28(12-22(18)8-9-22)20-17-6-10-24-19(17)25-13-26-20/h2-6,10,13-14,18H,7-9,11-12H2,1H3,(H,27,29)(H,24,25,26)
InChIKeyDYCRWKRLYMOLJZ-UHFFFAOYSA-N
XLogP3.58
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

VX 509
CID 59422203
Y-39983
CID 11507964
Stk16-IN-1
CID 58525066
4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 11675388
5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135283800
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carbonyl)cyclohexane-1-carboxamide
CID 57541268
Pyrrolopyrimidine, 13c
CID 11996779
1'-Methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[indoline-3,4'-piperidine]
CID 24971382
(2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
CID 46870040
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67969330
4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 74221357
N-[1-[5-(3-Chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidinyl]acetamide
CID 162366980

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 135289827) is N-[1-(4-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is CC(NC(=O)C1CCN(c2ncnc3[nH]ccc23)CC12CC2)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is DYCRWKRLYMOLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-14(15-2-4-16(23)5-3-15)27-21(29)18-7-11-28(12-22(18)8-9-22)20-17-6-10-24-19(17)25-13-26-20/h2-6,10,13-14,18H,7-9,11-12H2,1H3,(H,27,29)(H,24,25,26).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 135289827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).