tert-butyl 3-[5-[3-cyano-6-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C27H30FN7O2 — CID 155181186

About tert-butyl 3-[5-[3-cyano-6-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[5-[3-cyano-6-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 155181186) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is tert-butyl 3-[5-[3-cyano-6-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[3-cyano-6-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 155181186
• Molecular Formula: C27H30FN7O2
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.24
• IUPAC Name: tert-butyl 3-[5-[3-cyano-6-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1ccc(-c3cc(N4CC[C@@H](F)C4)cn4ncc(C#N)c34)cn1)C2
• InChI: InChI=1S/C27H30FN7O2/c1-27(2,3)37-26(36)35-21-8-22(35)15-33(14-21)24-5-4-17(11-30-24)23-9-20(32-7-6-19(28)13-32)16-34-25(23)18(10-29)12-31-34/h4-5,9,11-12,16,19,21-22H,6-8,13-15H2,1-3H3/t19-,21?,22?/m1/s1
• InChIKey: DPEBWPLUDJULGP-JSRJAPPDSA-N
• XLogP: 4.01
• TPSA: 90.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[3-cyano-6-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[5-[3-cyano-6-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 155181186) is tert-butyl 3-[5-[3-cyano-6-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[3-cyano-6-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[3-cyano-6-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1ccc(-c3cc(N4CC[C@@H](F)C4)cn4ncc(C#N)c34)cn1)C2.

What is the InChIKey of tert-butyl 3-[5-[3-cyano-6-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is DPEBWPLUDJULGP-JSRJAPPDSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-27(2,3)37-26(36)35-21-8-22(35)15-33(14-21)24-5-4-17(11-30-24)23-9-20(32-7-6-19(28)13-32)16-34-25(23)18(10-29)12-31-34/h4-5,9,11-12,16,19,21-22H,6-8,13-15H2,1-3H3/t19-,21?,22?/m1/s1.

What are the key properties of tert-butyl 3-[5-[3-cyano-6-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

tert-butyl 3-[5-[3-cyano-6-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 503.58 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[3-cyano-6-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 155181186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).