2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide

C34H53FN8O3 — CID 170178222

IUPAC2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
SMILESCC(C)C(CCCN(C)[C@H](C)CC(N)=O)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1
InChIInChI=1S/C34H53FN8O3/c1-22(2)28(10-9-14-40(8)25(7)16-30(36)44)42-19-34(20-42)13-15-41(18-34)31-32(39-38-21-37-31)46-29-12-11-26(35)17-27(29)33(45)43(23(3)4)24(5)6/h11-12,17,21-25,28H,9-10,13-16,18-20H2,1-8H3,(H2,36,44)/t25-,28?/m1/s1
InChIKeyOMPMVDNVMBQWBE-RXVAYIKUSA-N
MW640.85 g/mol
LogP4.57
Rot. Bonds15

About 2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide

2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide (PubChem CID 170178222) has the molecular formula C34H53FN8O3 and a molecular weight of 640.85 g/mol. Its IUPAC name is 2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
PubChem CID170178222
Molecular FormulaC34H53FN8O3
Molecular Weight640.85 g/mol
Exact Mass640.42
IUPAC Name2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
SMILESCC(C)C(CCCN(C)[C@H](C)CC(N)=O)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1
InChIInChI=1S/C34H53FN8O3/c1-22(2)28(10-9-14-40(8)25(7)16-30(36)44)42-19-34(20-42)13-15-41(18-34)31-32(39-38-21-37-31)46-29-12-11-26(35)17-27(29)33(45)43(23(3)4)24(5)6/h11-12,17,21-25,28H,9-10,13-16,18-20H2,1-8H3,(H2,36,44)/t25-,28?/m1/s1
InChIKeyOMPMVDNVMBQWBE-RXVAYIKUSA-N
XLogP4.57
TPSA121.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.85
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide (CID 170178222) is 2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide is CC(C)C(CCCN(C)[C@H](C)CC(N)=O)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1.
What is the InChIKey of 2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?
The InChIKey is OMPMVDNVMBQWBE-RXVAYIKUSA-N. The full InChI is InChI=1S/C34H53FN8O3/c1-22(2)28(10-9-14-40(8)25(7)16-30(36)44)42-19-34(20-42)13-15-41(18-34)31-32(39-38-21-37-31)46-29-12-11-26(35)17-27(29)33(45)43(23(3)4)24(5)6/h11-12,17,21-25,28H,9-10,13-16,18-20H2,1-8H3,(H2,36,44)/t25-,28?/m1/s1.
What are the key properties of 2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide?
2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide has a molecular weight of 640.85 g/mol, XLogP of 4.57, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[6-[[(2R)-4-amino-4-oxobutan-2-yl]-methylamino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 170178222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).