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

C31H48FN7O3 — CID 168720923

IUPACN-ethyl-5-fluoro-2-[[5-[2-[6-[2-hydroxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CCCN(C)CCO)C(C)C)C2)C(C)C
InChIInChI=1S/C31H48FN7O3/c1-7-39(23(4)5)30(41)25-17-24(32)10-11-27(25)42-29-28(33-21-34-35-29)37-14-12-31(18-37)19-38(20-31)26(22(2)3)9-8-13-36(6)15-16-40/h10-11,17,21-23,26,40H,7-9,12-16,18-20H2,1-6H3
InChIKeySEAPSCCARRLRMA-UHFFFAOYSA-N
MW585.77 g/mol
LogP3.91
Rot. Bonds14

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

N-ethyl-5-fluoro-2-[[5-[2-[6-[2-hydroxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide (PubChem CID 168720923) has the molecular formula C31H48FN7O3 and a molecular weight of 585.77 g/mol. Its IUPAC name is N-ethyl-5-fluoro-2-[[5-[2-[6-[2-hydroxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-ethyl-5-fluoro-2-[[5-[2-[6-[2-hydroxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
PubChem CID168720923
Molecular FormulaC31H48FN7O3
Molecular Weight585.77 g/mol
Exact Mass585.38
IUPAC NameN-ethyl-5-fluoro-2-[[5-[2-[6-[2-hydroxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CCCN(C)CCO)C(C)C)C2)C(C)C
InChIInChI=1S/C31H48FN7O3/c1-7-39(23(4)5)30(41)25-17-24(32)10-11-27(25)42-29-28(33-21-34-35-29)37-14-12-31(18-37)19-38(20-31)26(22(2)3)9-8-13-36(6)15-16-40/h10-11,17,21-23,26,40H,7-9,12-16,18-20H2,1-6H3
InChIKeySEAPSCCARRLRMA-UHFFFAOYSA-N
XLogP3.91
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.77
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

N-ethyl-2-[[5-[2-[(3S)-6-[ethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide
CID 156531748
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
N-ethyl-5-fluoro-2-[[5-[2-[(3R)-2-methyl-6-(methylamino)hexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 156531425
N-ethyl-5-fluoro-2-[[5-[2-[1-[2-methoxyethyl(methyl)amino]-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 165147040
N-ethyl-5-fluoro-2-[[5-[2-[1-(2-hydroxyethylamino)-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 165146997
2-[[5-[2-[(3R)-1-amino-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 156531410
2-[[5-[2-[(3S)-1-amino-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 156531408
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
tert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate
CID 156531582
(E)-but-2-enedioic acid;2-[[5-[2-[(3R)-6-[[(2R)-4-(dimethylamino)-4-oxobutan-2-yl]-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 175794061
N-ethyl-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-propan-2-ylbenzamide
CID 156531462
2-[[5-[2-[1-[(3-amino-3-oxopropyl)amino]-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 165147010

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-2-[[5-[2-[6-[2-hydroxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?
The IUPAC name of N-ethyl-5-fluoro-2-[[5-[2-[6-[2-hydroxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide (CID 168720923) is N-ethyl-5-fluoro-2-[[5-[2-[6-[2-hydroxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide.
What is the SMILES notation for N-ethyl-5-fluoro-2-[[5-[2-[6-[2-hydroxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?
The canonical SMILES for N-ethyl-5-fluoro-2-[[5-[2-[6-[2-hydroxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC2(C1)CN(C(CCCN(C)CCO)C(C)C)C2)C(C)C.
What is the InChIKey of N-ethyl-5-fluoro-2-[[5-[2-[6-[2-hydroxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?
The InChIKey is SEAPSCCARRLRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48FN7O3/c1-7-39(23(4)5)30(41)25-17-24(32)10-11-27(25)42-29-28(33-21-34-35-29)37-14-12-31(18-37)19-38(20-31)26(22(2)3)9-8-13-36(6)15-16-40/h10-11,17,21-23,26,40H,7-9,12-16,18-20H2,1-6H3.
What are the key properties of N-ethyl-5-fluoro-2-[[5-[2-[6-[2-hydroxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide?
N-ethyl-5-fluoro-2-[[5-[2-[6-[2-hydroxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide has a molecular weight of 585.77 g/mol, XLogP of 3.91, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-2-[[5-[2-[6-[2-hydroxyethyl(methyl)amino]-2-methylhexan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide is sourced from PubChem (CID 168720923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).