3-(3,3-difluorocyclobutyl)-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

C19H19F2N5O2 — CID 164987828

IUPAC3-(3,3-difluorocyclobutyl)-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
SMILESO=C(CCC1CC(F)(F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C19H19F2N5O2/c20-19(21)7-11(8-19)1-2-14(27)16-13-9-26(6-4-15(13)28-25-16)18-12-3-5-22-17(12)23-10-24-18/h3,5,10-11H,1-2,4,6-9H2,(H,22,23,24)
InChIKeyGKIWHJCQHIKDCW-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.52
Rot. Bonds5

About 3-(3,3-difluorocyclobutyl)-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-difluorocyclobutyl)-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 164987828) has the molecular formula C19H19F2N5O2 and a molecular weight of 387.39 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-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-difluorocyclobutyl)-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 CID164987828
Molecular FormulaC19H19F2N5O2
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name3-(3,3-difluorocyclobutyl)-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
SMILESO=C(CCC1CC(F)(F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C19H19F2N5O2/c20-19(21)7-11(8-19)1-2-14(27)16-13-9-26(6-4-15(13)28-25-16)18-12-3-5-22-17(12)23-10-24-18/h3,5,10-11H,1-2,4,6-9H2,(H,22,23,24)
InChIKeyGKIWHJCQHIKDCW-UHFFFAOYSA-N
XLogP3.52
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3,3-difluorocyclobutyl)-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
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
3,5-dimethyl-4-[2-methyl-3-(3-pyridylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]isoxazole
CID 86267305

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-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-difluorocyclobutyl)-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 164987828) is 3-(3,3-difluorocyclobutyl)-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-difluorocyclobutyl)-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-difluorocyclobutyl)-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 O=C(CCC1CC(F)(F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-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 GKIWHJCQHIKDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2/c20-19(21)7-11(8-19)1-2-14(27)16-13-9-26(6-4-15(13)28-25-16)18-12-3-5-22-17(12)23-10-24-18/h3,5,10-11H,1-2,4,6-9H2,(H,22,23,24).
What are the key properties of 3-(3,3-difluorocyclobutyl)-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-difluorocyclobutyl)-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 387.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)-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 164987828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).