ethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite

C20H22F4N6O2S — CID 155701928

IUPACethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite
SMILESCC.O=C(NCCC(F)(F)F)c1onc2c1CN(c1ncnc3c1ccn3SF)CC21CC1
InChIInChI=1S/C18H16F4N6O2S.C2H6/c19-18(20,21)4-5-23-16(29)12-11-7-27(8-17(2-3-17)13(11)26-30-12)14-10-1-6-28(31-22)15(10)25-9-24-14;1-2/h1,6,9H,2-5,7-8H2,(H,23,29);1-2H3
InChIKeyWWWRRABODYHEQS-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.56
Rot. Bonds5

About ethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite

ethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite (PubChem CID 155701928) has the molecular formula C20H22F4N6O2S and a molecular weight of 486.50 g/mol. Its IUPAC name is ethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite.

Molecular Properties

Compound Nameethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite
PubChem CID155701928
Molecular FormulaC20H22F4N6O2S
Molecular Weight486.50 g/mol
Exact Mass486.15
IUPAC Nameethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite
SMILESCC.O=C(NCCC(F)(F)F)c1onc2c1CN(c1ncnc3c1ccn3SF)CC21CC1
InChIInChI=1S/C18H16F4N6O2S.C2H6/c19-18(20,21)4-5-23-16(29)12-11-7-27(8-17(2-3-17)13(11)26-30-12)14-10-1-6-28(31-22)15(10)25-9-24-14;1-2/h1,6,9H,2-5,7-8H2,(H,23,29);1-2H3
InChIKeyWWWRRABODYHEQS-UHFFFAOYSA-N
XLogP4.56
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite with MolForge

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Related Compounds

N-cyclopropyl-6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethylisoxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
CID 118059837
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[2-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155154962
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155154964
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(4,4,4-trifluorobutyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155154996
N-[2-(3,3-difluorocyclobutyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155155057
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-3-carboxamide
CID 155155090
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155155095
N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155155097
N-[(3,3-difluorocyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155155100
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155155101
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoropropyl)spiro[4,6-dihydro-[1,2]oxazolo[4,5-c]pyridine-7,1'-cyclopropane]-3-carboxamide
CID 155155105
N-[(2,2-difluorocyclopropyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155155128

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite?
The IUPAC name of ethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite (CID 155701928) is ethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite.
What is the SMILES notation for ethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite?
The canonical SMILES for ethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite is CC.O=C(NCCC(F)(F)F)c1onc2c1CN(c1ncnc3c1ccn3SF)CC21CC1.
What is the InChIKey of ethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite?
The InChIKey is WWWRRABODYHEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N6O2S.C2H6/c19-18(20,21)4-5-23-16(29)12-11-7-27(8-17(2-3-17)13(11)26-30-12)14-10-1-6-28(31-22)15(10)25-9-24-14;1-2/h1,6,9H,2-5,7-8H2,(H,23,29);1-2H3.
What are the key properties of ethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite?
ethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite has a molecular weight of 486.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[3-(3,3,3-trifluoropropylcarbamoyl)spiro[4,6-dihydro-[1,2]oxazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypofluorite is sourced from PubChem (CID 155701928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).