(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C19H21F4N5O4 — CID 127022222

IUPAC(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC[C@@]23CCO[C@@H]2CCN(c2ncc(F)cn2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20FN5O2.C2HF3O2/c1-12-2-5-19-16(22-12)25-11-17-4-7-24-14(17)3-6-23(10-17)15-20-8-13(18)9-21-15;3-2(4,5)1(6)7/h2,5,8-9,14H,3-4,6-7,10-11H2,1H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyHFHHLMHDCQKCRT-CVLQQERVSA-N
MW459.40 g/mol
LogP2.41
Rot. Bonds4

About (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid

(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 127022222) has the molecular formula C19H21F4N5O4 and a molecular weight of 459.40 g/mol. Its IUPAC name is (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID127022222
Molecular FormulaC19H21F4N5O4
Molecular Weight459.40 g/mol
Exact Mass459.15
IUPAC Name(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC[C@@]23CCO[C@@H]2CCN(c2ncc(F)cn2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20FN5O2.C2HF3O2/c1-12-2-5-19-16(22-12)25-11-17-4-7-24-14(17)3-6-23(10-17)15-20-8-13(18)9-21-15;3-2(4,5)1(6)7/h2,5,8-9,14H,3-4,6-7,10-11H2,1H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyHFHHLMHDCQKCRT-CVLQQERVSA-N
XLogP2.41
TPSA110.56 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 ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 127022222) is (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid is Cc1ccnc(OC[C@@]23CCO[C@@H]2CCN(c2ncc(F)cn2)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is HFHHLMHDCQKCRT-CVLQQERVSA-N. The full InChI is InChI=1S/C17H20FN5O2.C2HF3O2/c1-12-2-5-19-16(22-12)25-11-17-4-7-24-14(17)3-6-23(10-17)15-20-8-13(18)9-21-15;3-2(4,5)1(6)7/h2,5,8-9,14H,3-4,6-7,10-11H2,1H3;(H,6,7)/t14-,17+;/m1./s1.
What are the key properties of (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 459.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).