tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate

C33H41F4N5O5 — CID 138682708

About tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate

tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate (PubChem CID 138682708) has the molecular formula C33H41F4N5O5 and a molecular weight of 663.71 g/mol. Its IUPAC name is tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate
• PubChem CID: 138682708
• Molecular Formula: C33H41F4N5O5
• Molecular Weight: 663.71 g/mol
• Exact Mass: 663.30
• IUPAC Name: tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate
• SMILES: CCN(C(=O)OC(C)(C)C)c1cc2c(cn1)c(C1CCC3(CC1)OCCO3)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
• InChI: InChI=1S/C33H41F4N5O5/c1-5-41(30(43)47-31(2,3)4)26-18-25-23(19-39-26)28(20-10-13-32(14-11-20)44-16-17-45-32)40-42(25)21-6-8-22(9-7-21)46-29-27(34)24(12-15-38-29)33(35,36)37/h12,15,18-22H,5-11,13-14,16-17H2,1-4H3
• InChIKey: NASDUFZLCVPMQH-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 100.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.71
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate?

The IUPAC name of tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate (CID 138682708) is tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate.

What is the SMILES notation for tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate?

The canonical SMILES for tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1cc2c(cn1)c(C1CCC3(CC1)OCCO3)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1.

What is the InChIKey of tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate?

The InChIKey is NASDUFZLCVPMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F4N5O5/c1-5-41(30(43)47-31(2,3)4)26-18-25-23(19-39-26)28(20-10-13-32(14-11-20)44-16-17-45-32)40-42(25)21-6-8-22(9-7-21)46-29-27(34)24(12-15-38-29)33(35,36)37/h12,15,18-22H,5-11,13-14,16-17H2,1-4H3.

What are the key properties of tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate?

tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate has a molecular weight of 663.71 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate is sourced from PubChem (CID 138682708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).