ethane;5-(7-sulfanylpyrrolo[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

C20H23F3N6O2S — CID 155701916

IUPACethane;5-(7-sulfanylpyrrolo[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
SMILESCC.O=C(NCCC(F)(F)F)c1noc2c1CN(c1ncnc3c1ccn3S)CC21CC1
InChIInChI=1S/C18H17F3N6O2S.C2H6/c19-18(20,21)4-5-22-16(28)12-11-7-26(8-17(2-3-17)13(11)29-25-12)14-10-1-6-27(30)15(10)24-9-23-14;1-2/h1,6,9,30H,2-5,7-8H2,(H,22,28);1-2H3
InChIKeyPJRUDKCEBJEUKF-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.87
Rot. Bonds4

About ethane;5-(7-sulfanylpyrrolo[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

ethane;5-(7-sulfanylpyrrolo[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 (PubChem CID 155701916) has the molecular formula C20H23F3N6O2S and a molecular weight of 468.51 g/mol. Its IUPAC name is ethane;5-(7-sulfanylpyrrolo[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.

Molecular Properties

Compound Nameethane;5-(7-sulfanylpyrrolo[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
PubChem CID155701916
Molecular FormulaC20H23F3N6O2S
Molecular Weight468.51 g/mol
Exact Mass468.16
IUPAC Nameethane;5-(7-sulfanylpyrrolo[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
SMILESCC.O=C(NCCC(F)(F)F)c1noc2c1CN(c1ncnc3c1ccn3S)CC21CC1
InChIInChI=1S/C18H17F3N6O2S.C2H6/c19-18(20,21)4-5-22-16(28)12-11-7-26(8-17(2-3-17)13(11)29-25-12)14-10-1-6-27(30)15(10)24-9-23-14;1-2/h1,6,9,30H,2-5,7-8H2,(H,22,28);1-2H3
InChIKeyPJRUDKCEBJEUKF-UHFFFAOYSA-N
XLogP3.87
TPSA89.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;5-(7-sulfanylpyrrolo[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 with MolForge

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Related Compounds

5-ethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide
CID 90683855
5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide
CID 90683954
5-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide
CID 90683920
N-{2-[4-(4-benzylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}-5-methyl-1,2-oxazole-3-carboxamide
CID 27478847
(5-Cyclopropylisoxazol-3-yl)(4-(5-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)pyridin-2-yl)piperazin-1-yl)methanone
CID 71780523
N-(3-(1H-pyrrolo[2,3-b]pyridin-1-yl)propyl)-5-methylisoxazole-3-carboxamide
CID 76146973
N-[6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 59252068
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
2,4-dimethyl-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330115
N-[(1R,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 130398366
6-(2-fluoro-3-pyridinyl)-N-[(1R)-1-[3-[5-(1-methylcyclopropyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
CID 136175820
6-(2-fluoro-3-pyridinyl)-N-[1-[3-[5-(1-methylcyclopropyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
CID 137223623

Frequently Asked Questions

What is the IUPAC name of ethane;5-(7-sulfanylpyrrolo[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?
The IUPAC name of ethane;5-(7-sulfanylpyrrolo[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 155701916) is ethane;5-(7-sulfanylpyrrolo[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.
What is the SMILES notation for ethane;5-(7-sulfanylpyrrolo[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?
The canonical SMILES for ethane;5-(7-sulfanylpyrrolo[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 is CC.O=C(NCCC(F)(F)F)c1noc2c1CN(c1ncnc3c1ccn3S)CC21CC1.
What is the InChIKey of ethane;5-(7-sulfanylpyrrolo[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?
The InChIKey is PJRUDKCEBJEUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2S.C2H6/c19-18(20,21)4-5-22-16(28)12-11-7-26(8-17(2-3-17)13(11)29-25-12)14-10-1-6-27(30)15(10)24-9-23-14;1-2/h1,6,9,30H,2-5,7-8H2,(H,22,28);1-2H3.
What are the key properties of ethane;5-(7-sulfanylpyrrolo[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?
ethane;5-(7-sulfanylpyrrolo[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 has a molecular weight of 468.51 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(7-sulfanylpyrrolo[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 is sourced from PubChem (CID 155701916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).