(3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)

C23H25F6N5O5 — CID 155830891

About (3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)

(3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830891) has the molecular formula C23H25F6N5O5 and a molecular weight of 565.47 g/mol. Its IUPAC name is (3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155830891
• Molecular Formula: C23H25F6N5O5
• Molecular Weight: 565.47 g/mol
• Exact Mass: 565.18
• IUPAC Name: (3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cnc(N2CC[C@H]3[C@@H]2CCC(=O)N3Cc2cccc(C)n2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N5O.2C2HF3O2/c1-13-10-20-19(21-11-13)23-9-8-17-16(23)6-7-18(25)24(17)12-15-5-3-4-14(2)22-15;2*3-2(4,5)1(6)7/h3-5,10-11,16-17H,6-9,12H2,1-2H3;2*(H,6,7)/t16-,17-;;/m0../s1
• InChIKey: JZPWFDDIDRCIDV-SZKOKKDDSA-N
• XLogP: 3.52
• TPSA: 136.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.47
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) (CID 155830891) is (3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CC[C@H]3[C@@H]2CCC(=O)N3Cc2cccc(C)n2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JZPWFDDIDRCIDV-SZKOKKDDSA-N. The full InChI is InChI=1S/C19H23N5O.2C2HF3O2/c1-13-10-20-19(21-11-13)23-9-8-17-16(23)6-7-18(25)24(17)12-15-5-3-4-14(2)22-15;2*3-2(4,5)1(6)7/h3-5,10-11,16-17H,6-9,12H2,1-2H3;2*(H,6,7)/t16-,17-;;/m0../s1.

What are the key properties of (3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?

(3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.47 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).