[1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C22H25F6N5O5 — CID 118745776

About [1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745776) has the molecular formula C22H25F6N5O5 and a molecular weight of 553.46 g/mol. Its IUPAC name is [1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745776
• Molecular Formula: C22H25F6N5O5
• Molecular Weight: 553.46 g/mol
• Exact Mass: 553.18
• IUPAC Name: [1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1nc(CN2CCCC2)c2c1CN(C(=O)c1cccnc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H23N5O.2C2HF3O2/c1-21-17-13-23(18(24)14-5-4-7-19-11-14)10-6-15(17)16(20-21)12-22-8-2-3-9-22;2*3-2(4,5)1(6)7/h4-5,7,11H,2-3,6,8-10,12-13H2,1H3;2*(H,6,7)
• InChIKey: BNHMPQFUYGSJCG-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 128.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.46
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 118745776) is [1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is Cn1nc(CN2CCCC2)c2c1CN(C(=O)c1cccnc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BNHMPQFUYGSJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O.2C2HF3O2/c1-21-17-13-23(18(24)14-5-4-7-19-11-14)10-6-15(17)16(20-21)12-22-8-2-3-9-22;2*3-2(4,5)1(6)7/h4-5,7,11H,2-3,6,8-10,12-13H2,1H3;2*(H,6,7).

What are the key properties of [1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.46 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).