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

C20H18F7N5O5 — CID 127021826

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

(3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021826) has the molecular formula C20H18F7N5O5 and a molecular weight of 541.38 g/mol. Its IUPAC name is (3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-pyridin-3-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)-1-(5-fluoropyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127021826
• Molecular Formula: C20H18F7N5O5
• Molecular Weight: 541.38 g/mol
• Exact Mass: 541.12
• IUPAC Name: (3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CC[C@H]2[C@H](CCN2c2ncc(F)cn2)N1c1cccnc1
• InChI: InChI=1S/C16H16FN5O.2C2HF3O2/c17-11-8-19-16(20-9-11)21-7-5-14-13(21)3-4-15(23)22(14)12-2-1-6-18-10-12;2*3-2(4,5)1(6)7/h1-2,6,8-10,13-14H,3-5,7H2;2*(H,6,7)/t13-,14-;;/m0../s1
• InChIKey: OTIOXBGZMJYFIF-AXEKQOJOSA-N
• XLogP: 3.05
• TPSA: 136.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.38
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-pyridin-3-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)-1-(5-fluoropyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) (CID 127021826) is (3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-pyridin-3-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)-1-(5-fluoropyrimidin-2-yl)-4-pyridin-3-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)-1-(5-fluoropyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CC[C@H]2[C@H](CCN2c2ncc(F)cn2)N1c1cccnc1.

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

The InChIKey is OTIOXBGZMJYFIF-AXEKQOJOSA-N. The full InChI is InChI=1S/C16H16FN5O.2C2HF3O2/c17-11-8-19-16(20-9-11)21-7-5-14-13(21)3-4-15(23)22(14)12-2-1-6-18-10-12;2*3-2(4,5)1(6)7/h1-2,6,8-10,13-14H,3-5,7H2;2*(H,6,7)/t13-,14-;;/m0../s1.

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

(3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-pyridin-3-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 541.38 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-pyridin-3-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 127021826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).