(1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

C19H21F4N5O4 — CID 155861434

IUPAC(1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CC[C@@H]3[C@@H](CO[C@H]3Cc3nnc(C4CC4)o3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20FN5O2.C2HF3O2/c18-12-6-19-17(20-7-12)23-4-3-13-11(8-23)9-24-14(13)5-15-21-22-16(25-15)10-1-2-10;3-2(4,5)1(6)7/h6-7,10-11,13-14H,1-5,8-9H2;(H,6,7)/t11-,13-,14+;/m1./s1
InChIKeyOAGQEZXWYBMROD-DSNOOMGLSA-N
MW459.40 g/mol
LogP2.59
Rot. Bonds4

About (1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

(1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155861434) has the molecular formula C19H21F4N5O4 and a molecular weight of 459.40 g/mol. Its IUPAC name is (1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155861434
Molecular FormulaC19H21F4N5O4
Molecular Weight459.40 g/mol
Exact Mass459.15
IUPAC Name(1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CC[C@@H]3[C@@H](CO[C@H]3Cc3nnc(C4CC4)o3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20FN5O2.C2HF3O2/c18-12-6-19-17(20-7-12)23-4-3-13-11(8-23)9-24-14(13)5-15-21-22-16(25-15)10-1-2-10;3-2(4,5)1(6)7/h6-7,10-11,13-14H,1-5,8-9H2;(H,6,7)/t11-,13-,14+;/m1./s1
InChIKeyOAGQEZXWYBMROD-DSNOOMGLSA-N
XLogP2.59
TPSA114.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97475674
2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155825301
2-[(1R,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155833927
(1R,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97485750
(1S,3aS,7aS)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 133141790

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 155861434) is (1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is Fc1cnc(N2CC[C@@H]3[C@@H](CO[C@H]3Cc3nnc(C4CC4)o3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is OAGQEZXWYBMROD-DSNOOMGLSA-N. The full InChI is InChI=1S/C17H20FN5O2.C2HF3O2/c18-12-6-19-17(20-7-12)23-4-3-13-11(8-23)9-24-14(13)5-15-21-22-16(25-15)10-1-2-10;3-2(4,5)1(6)7/h6-7,10-11,13-14H,1-5,8-9H2;(H,6,7)/t11-,13-,14+;/m1./s1.
What are the key properties of (1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
(1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 459.40 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).