5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide

C30H45FN8O2 — CID 171059717

IUPAC5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
SMILESCNc1nnc(Oc2ccc(F)cc2C(=O)N(C(C)C)C(C)C)c(N2CC3(CCN(CC4CCNCC4)CC3)C2)n1
InChIInChI=1S/C30H45FN8O2/c1-20(2)39(21(3)4)28(40)24-16-23(31)6-7-25(24)41-27-26(34-29(32-5)36-35-27)38-18-30(19-38)10-14-37(15-11-30)17-22-8-12-33-13-9-22/h6-7,16,20-22,33H,8-15,17-19H2,1-5H3,(H,32,34,36)
InChIKeyFDYOXUINGYDXER-UHFFFAOYSA-N
MW568.74 g/mol
LogP4.01
Rot. Bonds9

About 5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide

5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide (PubChem CID 171059717) has the molecular formula C30H45FN8O2 and a molecular weight of 568.74 g/mol. Its IUPAC name is 5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
PubChem CID171059717
Molecular FormulaC30H45FN8O2
Molecular Weight568.74 g/mol
Exact Mass568.36
IUPAC Name5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
SMILESCNc1nnc(Oc2ccc(F)cc2C(=O)N(C(C)C)C(C)C)c(N2CC3(CCN(CC4CCNCC4)CC3)C2)n1
InChIInChI=1S/C30H45FN8O2/c1-20(2)39(21(3)4)28(40)24-16-23(31)6-7-25(24)41-27-26(34-29(32-5)36-35-27)38-18-30(19-38)10-14-37(15-11-30)17-22-8-12-33-13-9-22/h6-7,16,20-22,33H,8-15,17-19H2,1-5H3,(H,32,34,36)
InChIKeyFDYOXUINGYDXER-UHFFFAOYSA-N
XLogP4.01
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.74
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide (CID 171059717) is 5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide is CNc1nnc(Oc2ccc(F)cc2C(=O)N(C(C)C)C(C)C)c(N2CC3(CCN(CC4CCNCC4)CC3)C2)n1.
What is the InChIKey of 5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?
The InChIKey is FDYOXUINGYDXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45FN8O2/c1-20(2)39(21(3)4)28(40)24-16-23(31)6-7-25(24)41-27-26(34-29(32-5)36-35-27)38-18-30(19-38)10-14-37(15-11-30)17-22-8-12-33-13-9-22/h6-7,16,20-22,33H,8-15,17-19H2,1-5H3,(H,32,34,36).
What are the key properties of 5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide?
5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide has a molecular weight of 568.74 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[3-(methylamino)-5-[7-(piperidin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 171059717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).