[4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid

C28H31F3N6O5 — CID 57424400

About [4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid

[4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid (PubChem CID 57424400) has the molecular formula C28H31F3N6O5 and a molecular weight of 588.59 g/mol. Its IUPAC name is [4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid.

Molecular Properties

• Compound Name: [4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid
• PubChem CID: 57424400
• Molecular Formula: C28H31F3N6O5
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.23
• IUPAC Name: [4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid
• SMILES: O=C(O)N(CC(F)(F)F)c1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
• InChI: InChI=1S/C28H31F3N6O5/c29-28(30,31)16-36(26(38)39)18-3-1-17(2-4-18)23-33-24(35-14-20-5-6-21(15-35)42-20)22-13-32-37(25(22)34-23)19-7-9-27(10-8-19)40-11-12-41-27/h1-4,13,19-21H,5-12,14-16H2,(H,38,39)
• InChIKey: RXUFBWQBKMLBBR-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 115.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid?

The IUPAC name of [4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid (CID 57424400) is [4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid.

What is the SMILES notation for [4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid?

The canonical SMILES for [4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid is O=C(O)N(CC(F)(F)F)c1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1.

What is the InChIKey of [4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid?

The InChIKey is RXUFBWQBKMLBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O5/c29-28(30,31)16-36(26(38)39)18-3-1-17(2-4-18)23-33-24(35-14-20-5-6-21(15-35)42-20)22-13-32-37(25(22)34-23)19-7-9-27(10-8-19)40-11-12-41-27/h1-4,13,19-21H,5-12,14-16H2,(H,38,39).

What are the key properties of [4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid?

[4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid has a molecular weight of 588.59 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 57424400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).