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

C21H29F3N4O4 — CID 127021703

IUPAC(3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CC[C@H]3[C@@H]2CCC(=O)N3CC2CCOCC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.C2HF3O2/c1-2-14-11-20-19(21-12-14)22-8-5-17-16(22)3-4-18(24)23(17)13-15-6-9-25-10-7-15;3-2(4,5)1(6)7/h11-12,15-17H,2-10,13H2,1H3;(H,6,7)/t16-,17-;/m0./s1
InChIKeyOBLCTAOMHKFUIT-QJHJCNPRSA-N
MW458.48 g/mol
LogP2.67
Rot. Bonds4

About (3aS,7aS)-1-(5-ethylpyrimidin-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-ethylpyrimidin-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 127021703) has the molecular formula C21H29F3N4O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is (3aS,7aS)-1-(5-ethylpyrimidin-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-ethylpyrimidin-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 CID127021703
Molecular FormulaC21H29F3N4O4
Molecular Weight458.48 g/mol
Exact Mass458.21
IUPAC Name(3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CC[C@H]3[C@@H]2CCC(=O)N3CC2CCOCC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.C2HF3O2/c1-2-14-11-20-19(21-12-14)22-8-5-17-16(22)3-4-18(24)23(17)13-15-6-9-25-10-7-15;3-2(4,5)1(6)7/h11-12,15-17H,2-10,13H2,1H3;(H,6,7)/t16-,17-;/m0./s1
InChIKeyOBLCTAOMHKFUIT-QJHJCNPRSA-N
XLogP2.67
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7aS)-1-(5-ethylpyrimidin-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-ethylpyrimidin-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-ethylpyrimidin-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 127021703) is (3aS,7aS)-1-(5-ethylpyrimidin-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-ethylpyrimidin-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-ethylpyrimidin-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 CCc1cnc(N2CC[C@H]3[C@@H]2CCC(=O)N3CC2CCOCC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aS)-1-(5-ethylpyrimidin-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 OBLCTAOMHKFUIT-QJHJCNPRSA-N. The full InChI is InChI=1S/C19H28N4O2.C2HF3O2/c1-2-14-11-20-19(21-12-14)22-8-5-17-16(22)3-4-18(24)23(17)13-15-6-9-25-10-7-15;3-2(4,5)1(6)7/h11-12,15-17H,2-10,13H2,1H3;(H,6,7)/t16-,17-;/m0./s1.
What are the key properties of (3aS,7aS)-1-(5-ethylpyrimidin-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-ethylpyrimidin-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 458.48 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-(5-ethylpyrimidin-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 127021703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).