(3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

C19H24F4N4O4 — CID 155832520

IUPAC(3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC[C@H]2[C@H](CCN2c2ncc(F)cn2)N1CC1CCOCC1
InChIInChI=1S/C17H23FN4O2.C2HF3O2/c18-13-9-19-17(20-10-13)21-6-3-15-14(21)1-2-16(23)22(15)11-12-4-7-24-8-5-12;3-2(4,5)1(6)7/h9-10,12,14-15H,1-8,11H2;(H,6,7)/t14-,15-;/m0./s1
InChIKeyOGZJMWHTHKXBGT-YYLIZZNMSA-N
MW448.42 g/mol
LogP2.25
Rot. Bonds3

About (3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

(3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155832520) has the molecular formula C19H24F4N4O4 and a molecular weight of 448.42 g/mol. Its IUPAC name is (3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155832520
Molecular FormulaC19H24F4N4O4
Molecular Weight448.42 g/mol
Exact Mass448.17
IUPAC Name(3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC[C@H]2[C@H](CCN2c2ncc(F)cn2)N1CC1CCOCC1
InChIInChI=1S/C17H23FN4O2.C2HF3O2/c18-13-9-19-17(20-10-13)21-6-3-15-14(21)1-2-16(23)22(15)11-12-4-7-24-8-5-12;3-2(4,5)1(6)7/h9-10,12,14-15H,1-8,11H2;(H,6,7)/t14-,15-;/m0./s1
InChIKeyOGZJMWHTHKXBGT-YYLIZZNMSA-N
XLogP2.25
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 155832520) is (3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC[C@H]2[C@H](CCN2c2ncc(F)cn2)N1CC1CCOCC1.
What is the InChIKey of (3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is OGZJMWHTHKXBGT-YYLIZZNMSA-N. The full InChI is InChI=1S/C17H23FN4O2.C2HF3O2/c18-13-9-19-17(20-10-13)21-6-3-15-14(21)1-2-16(23)22(15)11-12-4-7-24-8-5-12;3-2(4,5)1(6)7/h9-10,12,14-15H,1-8,11H2;(H,6,7)/t14-,15-;/m0./s1.
What are the key properties of (3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
(3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 448.42 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).