2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]ethanone

C19H18F3N5O3 — CID 164947074

IUPAC2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]ethanone
SMILESO=C(CC1CC(O)(C(F)(F)F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C19H18F3N5O3/c20-19(21,22)18(29)6-10(7-18)5-13(28)15-12-8-27(4-2-14(12)30-26-15)17-11-1-3-23-16(11)24-9-25-17/h1,3,9-10,29H,2,4-8H2,(H,23,24,25)
InChIKeyAAKIGTSIMFGGIK-UHFFFAOYSA-N
MW421.38 g/mol
LogP2.78
Rot. Bonds4

About 2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]ethanone

2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]ethanone (PubChem CID 164947074) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is 2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]ethanone
PubChem CID164947074
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Name2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]ethanone
SMILESO=C(CC1CC(O)(C(F)(F)F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C19H18F3N5O3/c20-19(21,22)18(29)6-10(7-18)5-13(28)15-12-8-27(4-2-14(12)30-26-15)17-11-1-3-23-16(11)24-9-25-17/h1,3,9-10,29H,2,4-8H2,(H,23,24,25)
InChIKeyAAKIGTSIMFGGIK-UHFFFAOYSA-N
XLogP2.78
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
1-[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4,4-difluoro-cyclohexanol
CID 117628375
2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 71201192
2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridin-4-amine
CID 135499868
1-[6-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 135545447
1-[2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-pyridinyl]-N,N-dimethylmethanamine
CID 136066518
2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine
CID 136066535
(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 139330681
(3S,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 139330682
(3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 139330755
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
CID 139330897
(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-ol
CID 139330921

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]ethanone?
The IUPAC name of 2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]ethanone (CID 164947074) is 2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]ethanone.
What is the SMILES notation for 2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]ethanone?
The canonical SMILES for 2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]ethanone is O=C(CC1CC(O)(C(F)(F)F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.
What is the InChIKey of 2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]ethanone?
The InChIKey is AAKIGTSIMFGGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c20-19(21,22)18(29)6-10(7-18)5-13(28)15-12-8-27(4-2-14(12)30-26-15)17-11-1-3-23-16(11)24-9-25-17/h1,3,9-10,29H,2,4-8H2,(H,23,24,25).
What are the key properties of 2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]ethanone?
2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]ethanone has a molecular weight of 421.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]ethanone is sourced from PubChem (CID 164947074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).