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

C25H26ClFN6O2 — CID 170328178

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

tert-butyl 2-(4-chloro-2-fluoroanilino)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 170328178) has the molecular formula C25H26ClFN6O2 and a molecular weight of 496.97 g/mol. Its IUPAC name is tert-butyl 2-(4-chloro-2-fluoroanilino)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(4-chloro-2-fluoroanilino)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 170328178
• Molecular Formula: C25H26ClFN6O2
• Molecular Weight: 496.97 g/mol
• Exact Mass: 496.18
• IUPAC Name: tert-butyl 2-(4-chloro-2-fluoroanilino)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: Cc1c[nH]c2nccc(-c3c(Nc4ccc(Cl)cc4F)nn4c3CN(C(=O)OC(C)(C)C)CC4)c12
• InChI: InChI=1S/C25H26ClFN6O2/c1-14-12-29-22-20(14)16(7-8-28-22)21-19-13-32(24(34)35-25(2,3)4)9-10-33(19)31-23(21)30-18-6-5-15(26)11-17(18)27/h5-8,11-12H,9-10,13H2,1-4H3,(H,28,29)(H,30,31)
• InChIKey: ABLHPABRVIRZCM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 88.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.97
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-(4-chloro-2-fluoroanilino)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 170328178) is tert-butyl 2-(4-chloro-2-fluoroanilino)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

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

The canonical SMILES for tert-butyl 2-(4-chloro-2-fluoroanilino)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is Cc1c[nH]c2nccc(-c3c(Nc4ccc(Cl)cc4F)nn4c3CN(C(=O)OC(C)(C)C)CC4)c12.

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

The InChIKey is ABLHPABRVIRZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O2/c1-14-12-29-22-20(14)16(7-8-28-22)21-19-13-32(24(34)35-25(2,3)4)9-10-33(19)31-23(21)30-18-6-5-15(26)11-17(18)27/h5-8,11-12H,9-10,13H2,1-4H3,(H,28,29)(H,30,31).

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

tert-butyl 2-(4-chloro-2-fluoroanilino)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 496.97 g/mol, XLogP of 6.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(4-chloro-2-fluoroanilino)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 170328178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).