tert-butyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate

C29H32FN7O3 — CID 23548220

About tert-butyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate

tert-butyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate (PubChem CID 23548220) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is tert-butyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
• PubChem CID: 23548220
• Molecular Formula: C29H32FN7O3
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.26
• IUPAC Name: tert-butyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCOC2(CCN(c3cnc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3)C2)C1
• InChI: InChI=1S/C29H32FN7O3/c1-28(2,3)40-27(38)36-13-14-39-29(19-36)10-12-35(18-29)21-15-32-25(33-16-21)24-22-8-6-11-31-26(22)37(34-24)17-20-7-4-5-9-23(20)30/h4-9,11,15-16H,10,12-14,17-19H2,1-3H3
• InChIKey: RIGIAXOIMMKLDZ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 98.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate?

The IUPAC name of tert-butyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate (CID 23548220) is tert-butyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate is CC(C)(C)OC(=O)N1CCOC2(CCN(c3cnc(-c4nn(Cc5ccccc5F)c5ncccc45)nc3)C2)C1.

What is the InChIKey of tert-butyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate?

The InChIKey is RIGIAXOIMMKLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O3/c1-28(2,3)40-27(38)36-13-14-39-29(19-36)10-12-35(18-29)21-15-32-25(33-16-21)24-22-8-6-11-31-26(22)37(34-24)17-20-7-4-5-9-23(20)30/h4-9,11,15-16H,10,12-14,17-19H2,1-3H3.

What are the key properties of tert-butyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate?

tert-butyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate has a molecular weight of 545.62 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate is sourced from PubChem (CID 23548220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).