tert-butyl 2-[2-[4-[4-(3,5-difluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C32H35F2N5O2 — CID 176549776

About tert-butyl 2-[2-[4-[4-(3,5-difluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[2-[4-[4-(3,5-difluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 176549776) has the molecular formula C32H35F2N5O2 and a molecular weight of 559.66 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-[4-(3,5-difluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[4-[4-(3,5-difluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 176549776
• Molecular Formula: C32H35F2N5O2
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.28
• IUPAC Name: tert-butyl 2-[2-[4-[4-(3,5-difluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CN(CCc1ccc(-c3cc4c(-c5cc(F)cc(F)c5)ncnc4[nH]3)cc1)C2
• InChI: InChI=1S/C32H35F2N5O2/c1-31(2,3)41-30(40)39-12-9-32(10-13-39)18-38(19-32)11-8-21-4-6-22(7-5-21)27-17-26-28(35-20-36-29(26)37-27)23-14-24(33)16-25(34)15-23/h4-7,14-17,20H,8-13,18-19H2,1-3H3,(H,35,36,37)
• InChIKey: DDSGPWDLPGSZGX-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-[4-(3,5-difluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of tert-butyl 2-[2-[4-[4-(3,5-difluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 176549776) is tert-butyl 2-[2-[4-[4-(3,5-difluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[4-[4-(3,5-difluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[4-[4-(3,5-difluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(CCc1ccc(-c3cc4c(-c5cc(F)cc(F)c5)ncnc4[nH]3)cc1)C2.

What is the InChIKey of tert-butyl 2-[2-[4-[4-(3,5-difluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The InChIKey is DDSGPWDLPGSZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O2/c1-31(2,3)41-30(40)39-12-9-32(10-13-39)18-38(19-32)11-8-21-4-6-22(7-5-21)27-17-26-28(35-20-36-29(26)37-27)23-14-24(33)16-25(34)15-23/h4-7,14-17,20H,8-13,18-19H2,1-3H3,(H,35,36,37).

What are the key properties of tert-butyl 2-[2-[4-[4-(3,5-difluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

tert-butyl 2-[2-[4-[4-(3,5-difluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 559.66 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[4-[4-(3,5-difluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 176549776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).