2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

C29H42FN7O3 — CID 156531835

IUPAC2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CCNC(C)=O)C(C)C)C2)C(C)C
InChIInChI=1S/C29H42FN7O3/c1-7-37(20(4)5)28(39)23-14-22(30)8-9-25(23)40-27-26(32-18-33-34-27)35-13-11-29(15-35)16-36(17-29)24(19(2)3)10-12-31-21(6)38/h8-9,14,18-20,24H,7,10-13,15-17H2,1-6H3,(H,31,38)
InChIKeyJUBAVUUSHQTHTO-UHFFFAOYSA-N
MW555.70 g/mol
LogP3.74
Rot. Bonds11

About 2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 156531835) has the molecular formula C29H42FN7O3 and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
PubChem CID156531835
Molecular FormulaC29H42FN7O3
Molecular Weight555.70 g/mol
Exact Mass555.33
IUPAC Name2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CCNC(C)=O)C(C)C)C2)C(C)C
InChIInChI=1S/C29H42FN7O3/c1-7-37(20(4)5)28(39)23-14-22(30)8-9-25(23)40-27-26(32-18-33-34-27)35-13-11-29(15-35)16-36(17-29)24(19(2)3)10-12-31-21(6)38/h8-9,14,18-20,24H,7,10-13,15-17H2,1-6H3,(H,31,38)
InChIKeyJUBAVUUSHQTHTO-UHFFFAOYSA-N
XLogP3.74
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 156531835) is 2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CCNC(C)=O)C(C)C)C2)C(C)C.
What is the InChIKey of 2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The InChIKey is JUBAVUUSHQTHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN7O3/c1-7-37(20(4)5)28(39)23-14-22(30)8-9-25(23)40-27-26(32-18-33-34-27)35-13-11-29(15-35)16-36(17-29)24(19(2)3)10-12-31-21(6)38/h8-9,14,18-20,24H,7,10-13,15-17H2,1-6H3,(H,31,38).
What are the key properties of 2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 555.70 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(1-acetamido-4-methylpentan-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 156531835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).