tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C25H26F2N6O3 — CID 171614847

About tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 171614847) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 171614847
• Molecular Formula: C25H26F2N6O3
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.20
• IUPAC Name: tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1ccc(-c3c(C#N)cnc4[nH]c(C(F)(F)CO)cc34)cn1)C2
• InChI: InChI=1S/C25H26F2N6O3/c1-24(2,3)36-23(35)33-16-6-17(33)12-32(11-16)20-5-4-14(9-29-20)21-15(8-28)10-30-22-18(21)7-19(31-22)25(26,27)13-34/h4-5,7,9-10,16-17,34H,6,11-13H2,1-3H3,(H,30,31)
• InChIKey: GWXPCFXVNOHUOU-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 118.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 171614847) is tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1ccc(-c3c(C#N)cnc4[nH]c(C(F)(F)CO)cc34)cn1)C2.

What is the InChIKey of tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is GWXPCFXVNOHUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-24(2,3)36-23(35)33-16-6-17(33)12-32(11-16)20-5-4-14(9-29-20)21-15(8-28)10-30-22-18(21)7-19(31-22)25(26,27)13-34/h4-5,7,9-10,16-17,34H,6,11-13H2,1-3H3,(H,30,31).

What are the key properties of tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 496.52 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[5-cyano-2-(1,1-difluoro-2-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 171614847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).