2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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

C32H50FN7O3 — CID 156531774

IUPAC2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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
SMILESCCN(C)C[C@@H](O)C[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1
InChIInChI=1S/C32H50FN7O3/c1-9-37(8)16-25(41)15-27(21(2)3)39-18-32(19-39)12-13-38(17-32)29-30(36-35-20-34-29)43-28-11-10-24(33)14-26(28)31(42)40(22(4)5)23(6)7/h10-11,14,20-23,25,27,41H,9,12-13,15-19H2,1-8H3/t25-,27+/m0/s1
InChIKeyHBSNMUDWKGGMQS-AHKZPQOWSA-N
MW599.80 g/mol
LogP4.30
Rot. Bonds13

About 2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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 156531774) has the molecular formula C32H50FN7O3 and a molecular weight of 599.80 g/mol. Its IUPAC name is 2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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 CID156531774
Molecular FormulaC32H50FN7O3
Molecular Weight599.80 g/mol
Exact Mass599.40
IUPAC Name2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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
SMILESCCN(C)C[C@@H](O)C[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1
InChIInChI=1S/C32H50FN7O3/c1-9-37(8)16-25(41)15-27(21(2)3)39-18-32(19-39)12-13-38(17-32)29-30(36-35-20-34-29)43-28-11-10-24(33)14-26(28)31(42)40(22(4)5)23(6)7/h10-11,14,20-23,25,27,41H,9,12-13,15-19H2,1-8H3/t25-,27+/m0/s1
InChIKeyHBSNMUDWKGGMQS-AHKZPQOWSA-N
XLogP4.30
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.80
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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 156531774) is 2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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 CCN(C)C[C@@H](O)C[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1.
What is the InChIKey of 2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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 HBSNMUDWKGGMQS-AHKZPQOWSA-N. The full InChI is InChI=1S/C32H50FN7O3/c1-9-37(8)16-25(41)15-27(21(2)3)39-18-32(19-39)12-13-38(17-32)29-30(36-35-20-34-29)43-28-11-10-24(33)14-26(28)31(42)40(22(4)5)23(6)7/h10-11,14,20-23,25,27,41H,9,12-13,15-19H2,1-8H3/t25-,27+/m0/s1.
What are the key properties of 2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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 599.80 g/mol, XLogP of 4.30, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[(3R,5S)-6-[ethyl(methyl)amino]-5-hydroxy-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 156531774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).