2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine

C22H23FN8O — CID 90825228

IUPAC2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine
SMILESCC1C=CN=C2OC(N3CCC(C(CF)n4cc(-c5ncnc6[nH]ccc56)cn4)C3)=NC21
InChIInChI=1S/C22H23FN8O/c1-13-2-5-25-21-18(13)29-22(32-21)30-7-4-14(10-30)17(8-23)31-11-15(9-28-31)19-16-3-6-24-20(16)27-12-26-19/h2-3,5-6,9,11-14,17-18H,4,7-8,10H2,1H3,(H,24,26,27)
InChIKeyQQINCXVTXJOYFL-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.97
Rot. Bonds4

About 2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine

2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 90825228) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine
PubChem CID90825228
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine
SMILESCC1C=CN=C2OC(N3CCC(C(CF)n4cc(-c5ncnc6[nH]ccc56)cn4)C3)=NC21
InChIInChI=1S/C22H23FN8O/c1-13-2-5-25-21-18(13)29-22(32-21)30-7-4-14(10-30)17(8-23)31-11-15(9-28-31)19-16-3-6-24-20(16)27-12-26-19/h2-3,5-6,9,11-14,17-18H,4,7-8,10H2,1H3,(H,24,26,27)
InChIKeyQQINCXVTXJOYFL-UHFFFAOYSA-N
XLogP2.97
TPSA96.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine with MolForge

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Related Compounds

3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile
CID 66820866
2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile
CID 59589249
4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478013
2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 59589047
2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine
CID 70833093
3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile
CID 91479820
2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile
CID 66820807
(3S)-3-[(3S)-1-(5-amino-6-chloro-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59589203
[2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate
CID 66821347
[2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] 2,2,2-trifluoroacetate
CID 68777291
3-[(3S)-1-(5-bromo-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 174783954
5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile
CID 70833355

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine (CID 90825228) is 2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine is CC1C=CN=C2OC(N3CCC(C(CF)n4cc(-c5ncnc6[nH]ccc56)cn4)C3)=NC21.
What is the InChIKey of 2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is QQINCXVTXJOYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O/c1-13-2-5-25-21-18(13)29-22(32-21)30-7-4-14(10-30)17(8-23)31-11-15(9-28-31)19-16-3-6-24-20(16)27-12-26-19/h2-3,5-6,9,11-14,17-18H,4,7-8,10H2,1H3,(H,24,26,27).
What are the key properties of 2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine?
2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 434.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-7-methyl-7,7a-dihydro-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 90825228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).