[4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

C21H25F3N4O4 — CID 118744158

About [4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

[4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118744158) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is [4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 118744158
• Molecular Formula: C21H25F3N4O4
• Molecular Weight: 454.45 g/mol
• Exact Mass: 454.18
• IUPAC Name: [4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: CCn1cc2c(n1)CN(C(=O)c1ccncc1)CC2COCC1CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N4O2.C2HF3O2/c1-2-23-10-17-16(13-25-12-14-3-4-14)9-22(11-18(17)21-23)19(24)15-5-7-20-8-6-15;3-2(4,5)1(6)7/h5-8,10,14,16H,2-4,9,11-13H2,1H3;(H,6,7)
• InChIKey: XTILPSGEAYVULJ-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.45
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 118744158) is [4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is CCn1cc2c(n1)CN(C(=O)c1ccncc1)CC2COCC1CC1.O=C(O)C(F)(F)F.

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

The InChIKey is XTILPSGEAYVULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.C2HF3O2/c1-2-23-10-17-16(13-25-12-14-3-4-14)9-22(11-18(17)21-23)19(24)15-5-7-20-8-6-15;3-2(4,5)1(6)7/h5-8,10,14,16H,2-4,9,11-13H2,1H3;(H,6,7).

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

[4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).