2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid

C39H43F4N11O5 — CID 164959058

IUPAC2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
SMILESNCCC1CC(F)(F)C1.O=C(CCCC1CC(F)(F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C20H21F2N5O2.C13H11N5O3.C6H11F2N/c21-20(22)8-12(9-20)2-1-3-15(28)17-14-10-27(7-5-16(14)29-26-17)19-13-4-6-23-18(13)24-11-25-19;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;7-6(8)3-5(4-6)1-2-9/h4,6,11-12H,1-3,5,7-10H2,(H,23,24,25);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);5H,1-4,9H2
InChIKeyBONGTBZNHXDAIB-UHFFFAOYSA-N
MW821.84 g/mol
LogP6.49
Rot. Bonds10

About 2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid

2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid (PubChem CID 164959058) has the molecular formula C39H43F4N11O5 and a molecular weight of 821.84 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
PubChem CID164959058
Molecular FormulaC39H43F4N11O5
Molecular Weight821.84 g/mol
Exact Mass821.34
IUPAC Name2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
SMILESNCCC1CC(F)(F)C1.O=C(CCCC1CC(F)(F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C20H21F2N5O2.C13H11N5O3.C6H11F2N/c21-20(22)8-12(9-20)2-1-3-15(28)17-14-10-27(7-5-16(14)29-26-17)19-13-4-6-23-18(13)24-11-25-19;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;7-6(8)3-5(4-6)1-2-9/h4,6,11-12H,1-3,5,7-10H2,(H,23,24,25);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);5H,1-4,9H2
InChIKeyBONGTBZNHXDAIB-UHFFFAOYSA-N
XLogP6.49
TPSA222.07 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.84
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-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]piperidine-1-carboxylate;cis-(1S,3R)-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]-N,N-dimethylcyclohexane-1-carboxamide
CID 163868347
tert-butyl (3S,5R)-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]-5-(methylcarbamoyl)piperidine-1-carboxylate;(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;methanamine
CID 164044775
benzyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclobutyl]-N-ethylcarbamate;trans-(1S,2S)-2-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-ethylcyclobutane-1,2-diamine
CID 164086698
tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-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]piperidine-1-carboxylate;(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;propane
CID 164152844
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
methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroethanamine;4,4,4-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;hydrochloride
CID 164968437
tert-butyl 2-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 2-[4-oxo-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butyl]pyrrolidine-1-carboxylate;methane;4-(1-methylsulfonylpyrrolidin-2-yl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;4-pyrrolidin-2-yl-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 164971953
2-(aminomethyl)-3,3,3-trifluoropropanoic acid;2-(aminomethyl)-3,3,3-trifluoropropan-1-ol;methane;methanol;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;5,5,5-trifluoro-4-(hydroxymethyl)-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one;2-(trifluoromethyl)prop-2-enoic acid;4,4,4-trifluoro-3-[(trimethylsilylamino)methyl]butan-2-one;tritiomethanethiol
CID 164974097
5,5,5-trifluoro-1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]pentan-1-one
CID 164977495
sodium;2-(3,3-difluorocyclobutyl)ethanamine;(3,3-difluorocyclobutyl)methanol;4-(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]butan-1-one;1,1-difluoro-3-(isocyanomethyl)cyclobutane;3-ethyl-1,1-difluorocyclobutane;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;cyanide
CID 164984023
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
(2,2-difluorocyclopropyl)methanamine;3-(2,2-difluorocyclopropyl)-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;methane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid
CID 164991352

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid (CID 164959058) is 2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid is NCCC1CC(F)(F)C1.O=C(CCCC1CC(F)(F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?
The InChIKey is BONGTBZNHXDAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2.C13H11N5O3.C6H11F2N/c21-20(22)8-12(9-20)2-1-3-15(28)17-14-10-27(7-5-16(14)29-26-17)19-13-4-6-23-18(13)24-11-25-19;19-13(20)10-8-5-18(4-2-9(8)21-17-10)12-7-1-3-14-11(7)15-6-16-12;7-6(8)3-5(4-6)1-2-9/h4,6,11-12H,1-3,5,7-10H2,(H,23,24,25);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);5H,1-4,9H2.
What are the key properties of 2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid?
2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid has a molecular weight of 821.84 g/mol, XLogP of 6.49, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)ethanamine;4-(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]butan-1-one;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 164959058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).