2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone

C35H36F3N11O5 — CID 165017875

IUPAC2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone
SMILESCC1CC1N.O=C(CC1CC1C(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C18H16F3N5O2.C13H11N5O3.C4H9N/c19-18(20,21)12-5-9(12)6-13(27)15-11-7-26(4-2-14(11)28-25-15)17-10-1-3-22-16(10)23-8-24-17;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;1-3-2-4(3)5/h1,3,8-9,12H,2,4-7H2,(H,22,23,24);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);3-4H,2,5H2,1H3
InChIKeyKSDPOAFLKVPZLR-UHFFFAOYSA-N
MW747.74 g/mol
LogP4.84
Rot. Bonds6

About 2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone

2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone (PubChem CID 165017875) has the molecular formula C35H36F3N11O5 and a molecular weight of 747.74 g/mol. Its IUPAC name is 2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone
PubChem CID165017875
Molecular FormulaC35H36F3N11O5
Molecular Weight747.74 g/mol
Exact Mass747.29
IUPAC Name2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone
SMILESCC1CC1N.O=C(CC1CC1C(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C18H16F3N5O2.C13H11N5O3.C4H9N/c19-18(20,21)12-5-9(12)6-13(27)15-11-7-26(4-2-14(11)28-25-15)17-10-1-3-22-16(10)23-8-24-17;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;1-3-2-4(3)5/h1,3,8-9,12H,2,4-7H2,(H,22,23,24);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);3-4H,2,5H2,1H3
InChIKeyKSDPOAFLKVPZLR-UHFFFAOYSA-N
XLogP4.84
TPSA222.07 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.74
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone 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
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
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
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-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone?
The IUPAC name of 2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone (CID 165017875) is 2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone.
What is the SMILES notation for 2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone?
The canonical SMILES for 2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone is CC1CC1N.O=C(CC1CC1C(F)(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.O=C(O)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.
What is the InChIKey of 2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone?
The InChIKey is KSDPOAFLKVPZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2.C13H11N5O3.C4H9N/c19-18(20,21)12-5-9(12)6-13(27)15-11-7-26(4-2-14(11)28-25-15)17-10-1-3-22-16(10)23-8-24-17;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;1-3-2-4(3)5/h1,3,8-9,12H,2,4-7H2,(H,22,23,24);1,3,6H,2,4-5H2,(H,19,20)(H,14,15,16);3-4H,2,5H2,1H3.
What are the key properties of 2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone?
2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone has a molecular weight of 747.74 g/mol, XLogP of 4.84, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclopropan-1-amine;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylic acid;1-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]-2-[2-(trifluoromethyl)cyclopropyl]ethanone is sourced from PubChem (CID 165017875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).