(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

C18H18F4N4O3S — CID 127022088

IUPAC(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2C[C@@H]3C[C@@H](c4nc(C5CC5)cs4)O[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17FN4OS.C2HF3O2/c17-11-4-18-16(19-5-11)21-6-10-3-13(22-14(10)7-21)15-20-12(8-23-15)9-1-2-9;3-2(4,5)1(6)7/h4-5,8-10,13-14H,1-3,6-7H2;(H,6,7)/t10-,13-,14+;/m0./s1
InChIKeyRZLWISFKEBOKMP-FRHHKCRJSA-N
MW446.43 g/mol
LogP3.55
Rot. Bonds3

About (2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 127022088) has the molecular formula C18H18F4N4O3S and a molecular weight of 446.43 g/mol. Its IUPAC name is (2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID127022088
Molecular FormulaC18H18F4N4O3S
Molecular Weight446.43 g/mol
Exact Mass446.10
IUPAC Name(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2C[C@@H]3C[C@@H](c4nc(C5CC5)cs4)O[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17FN4OS.C2HF3O2/c17-11-4-18-16(19-5-11)21-6-10-3-13(22-14(10)7-21)15-20-12(8-23-15)9-1-2-9;3-2(4,5)1(6)7/h4-5,8-10,13-14H,1-3,6-7H2;(H,6,7)/t10-,13-,14+;/m0./s1
InChIKeyRZLWISFKEBOKMP-FRHHKCRJSA-N
XLogP3.55
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (CID 127022088) is (2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is Fc1cnc(N2C[C@@H]3C[C@@H](c4nc(C5CC5)cs4)O[C@@H]3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is RZLWISFKEBOKMP-FRHHKCRJSA-N. The full InChI is InChI=1S/C16H17FN4OS.C2HF3O2/c17-11-4-18-16(19-5-11)21-6-10-3-13(22-14(10)7-21)15-20-12(8-23-15)9-1-2-9;3-2(4,5)1(6)7/h4-5,8-10,13-14H,1-3,6-7H2;(H,6,7)/t10-,13-,14+;/m0./s1.
What are the key properties of (2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).