2-[[5-[2-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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

C32H50FN7O3 — CID 165147000

IUPAC2-[[5-[2-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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
SMILES[2H]C([2H])(COC)N(C)CCC[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1
InChIInChI=1S/C32H50FN7O3/c1-8-40(24(4)5)31(41)26-18-25(33)11-12-28(26)43-30-29(34-22-35-36-30)38-15-13-32(19-38)20-39(21-32)27(23(2)3)10-9-14-37(6)16-17-42-7/h11-12,18,22-24,27H,8-10,13-17,19-21H2,1-7H3/t27-/m1/s1/i16D2
InChIKeyPDUGAXSIWNMIBQ-MGYXHPKISA-N
MW601.81 g/mol
LogP4.57
Rot. Bonds15

About 2-[[5-[2-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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 165147000) has the molecular formula C32H50FN7O3 and a molecular weight of 601.81 g/mol. Its IUPAC name is 2-[[5-[2-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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 CID165147000
Molecular FormulaC32H50FN7O3
Molecular Weight601.81 g/mol
Exact Mass601.41
IUPAC Name2-[[5-[2-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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
SMILES[2H]C([2H])(COC)N(C)CCC[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1
InChIInChI=1S/C32H50FN7O3/c1-8-40(24(4)5)31(41)26-18-25(33)11-12-28(26)43-30-29(34-22-35-36-30)38-15-13-32(19-38)20-39(21-32)27(23(2)3)10-9-14-37(6)16-17-42-7/h11-12,18,22-24,27H,8-10,13-17,19-21H2,1-7H3/t27-/m1/s1/i16D2
InChIKeyPDUGAXSIWNMIBQ-MGYXHPKISA-N
XLogP4.57
TPSA87.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.81
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[2-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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 165147000) is 2-[[5-[2-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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 [2H]C([2H])(COC)N(C)CCC[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(CC)C(C)C)C2)C1.
What is the InChIKey of 2-[[5-[2-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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 PDUGAXSIWNMIBQ-MGYXHPKISA-N. The full InChI is InChI=1S/C32H50FN7O3/c1-8-40(24(4)5)31(41)26-18-25(33)11-12-28(26)43-30-29(34-22-35-36-30)38-15-13-32(19-38)20-39(21-32)27(23(2)3)10-9-14-37(6)16-17-42-7/h11-12,18,22-24,27H,8-10,13-17,19-21H2,1-7H3/t27-/m1/s1/i16D2.
What are the key properties of 2-[[5-[2-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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 601.81 g/mol, XLogP of 4.57, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[(3R)-6-[(1,1-dideuterio-2-methoxyethyl)-methylamino]-2-methylhexan-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 165147000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).