tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C26H26F3N5O2 — CID 170328215

About tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 170328215) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 170328215
• Molecular Formula: C26H26F3N5O2
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.20
• IUPAC Name: tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: Cc1cc2c(-c3c(-c4ccc(C(F)(F)F)cc4)nn4c3CN(C(=O)OC(C)(C)C)CC4)ccnc2[nH]1
• InChI: InChI=1S/C26H26F3N5O2/c1-15-13-19-18(9-10-30-23(19)31-15)21-20-14-33(24(35)36-25(2,3)4)11-12-34(20)32-22(21)16-5-7-17(8-6-16)26(27,28)29/h5-10,13H,11-12,14H2,1-4H3,(H,30,31)
• InChIKey: DAXXQAIUUDPPHN-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 170328215) is tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

What is the SMILES notation for tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is Cc1cc2c(-c3c(-c4ccc(C(F)(F)F)cc4)nn4c3CN(C(=O)OC(C)(C)C)CC4)ccnc2[nH]1.

What is the InChIKey of tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The InChIKey is DAXXQAIUUDPPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-15-13-19-18(9-10-30-23(19)31-15)21-20-14-33(24(35)36-25(2,3)4)11-12-34(20)32-22(21)16-5-7-17(8-6-16)26(27,28)29/h5-10,13H,11-12,14H2,1-4H3,(H,30,31).

What are the key properties of tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 497.52 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 170328215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).