3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one

C20H21F2N5O2 — CID 164991924

IUPAC3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one
SMILESCC1(CCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)CC(F)(F)C1
InChIInChI=1S/C20H21F2N5O2/c1-19(9-20(21,22)10-19)5-2-14(28)16-13-8-27(7-4-15(13)29-26-16)18-12-3-6-23-17(12)24-11-25-18/h3,6,11H,2,4-5,7-10H2,1H3,(H,23,24,25)
InChIKeyGZBJOHSXHFURDT-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.91
Rot. Bonds5

About 3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one

3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one (PubChem CID 164991924) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one
PubChem CID164991924
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one
SMILESCC1(CCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)CC(F)(F)C1
InChIInChI=1S/C20H21F2N5O2/c1-19(9-20(21,22)10-19)5-2-14(28)16-13-8-27(7-4-15(13)29-26-16)18-12-3-6-23-17(12)24-11-25-18/h3,6,11H,2,4-5,7-10H2,1H3,(H,23,24,25)
InChIKeyGZBJOHSXHFURDT-UHFFFAOYSA-N
XLogP3.91
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one with MolForge

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Related Compounds

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
CID 166632650
4-[2-(4-fluorophenyl)-3-(3-pyridylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267503
4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267508
4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90426265
4-[3-(4,4-difluorocyclo-hexen-1-yl)-1H-pyrrolo [2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628273
(4,4-difluorocyclohexyl)-[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b] pyridin-3-yl]methanone
CID 117628310
4-[3-[(4,4-difluoro-cyclohexyl)methyl]-2-ethyl-1H-pyrrolo[2,3-b] pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628352
4-[3-[1-(4-fluorophenyl)-1-methyl-ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628543
5-phenyl-N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]-1,2-oxazole-3-carboxamide
CID 60167593
[5-(3,5-dimethylisoxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-pyridyl)methanone
CID 86267504
3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl] methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]isoxazole
CID 86267710
[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b] pyridin-3-yl]-[4-(trifluoromethyl)phenyl] methanone
CID 117634626

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one?
The IUPAC name of 3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one (CID 164991924) is 3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one.
What is the SMILES notation for 3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one?
The canonical SMILES for 3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one is CC1(CCC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)CC(F)(F)C1.
What is the InChIKey of 3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one?
The InChIKey is GZBJOHSXHFURDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-19(9-20(21,22)10-19)5-2-14(28)16-13-8-27(7-4-15(13)29-26-16)18-12-3-6-23-17(12)24-11-25-18/h3,6,11H,2,4-5,7-10H2,1H3,(H,23,24,25).
What are the key properties of 3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one?
3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one has a molecular weight of 401.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoro-1-methylcyclobutyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]propan-1-one is sourced from PubChem (CID 164991924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).