(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)

C25H29F9N6O6 — CID 155842987

About (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)

(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155842987) has the molecular formula C25H29F9N6O6 and a molecular weight of 680.53 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155842987
• Molecular Formula: C25H29F9N6O6
• Molecular Weight: 680.53 g/mol
• Exact Mass: 680.20
• IUPAC Name: (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@H]3[C@H](C[C@@H](Cn4cccn4)N3CC3CC3)C2)nc1
• InChI: InChI=1S/C19H26N6.3C2HF3O2/c1-6-20-19(21-7-1)23-10-5-18-16(13-23)11-17(14-24-9-2-8-22-24)25(18)12-15-3-4-15;3*3-2(4,5)1(6)7/h1-2,6-9,15-18H,3-5,10-14H2;3*(H,6,7)/t16-,17+,18+;;;/m1.../s1
• InChIKey: ZIAZAIBQFJTFEZ-MXQDYKHVSA-N
• XLogP: 3.95
• TPSA: 161.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.53
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 155842987) is (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@H]3[C@H](C[C@@H](Cn4cccn4)N3CC3CC3)C2)nc1.

What is the InChIKey of (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is ZIAZAIBQFJTFEZ-MXQDYKHVSA-N. The full InChI is InChI=1S/C19H26N6.3C2HF3O2/c1-6-20-19(21-7-1)23-10-5-18-16(13-23)11-17(14-24-9-2-8-22-24)25(18)12-15-3-4-15;3*3-2(4,5)1(6)7/h1-2,6-9,15-18H,3-5,10-14H2;3*(H,6,7)/t16-,17+,18+;;;/m1.../s1.

What are the key properties of (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 680.53 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).