(4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine

C27H32F3N7OS — CID 141454982

IUPAC(4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine
SMILESCOc1ccc([C@@H](C)N[C@H]2CCCC23CCN(c2nnc(Sc4cccnc4C(F)(F)F)c(N)n2)CC3)cc1
InChIInChI=1S/C27H32F3N7OS/c1-17(18-7-9-19(38-2)10-8-18)33-21-6-3-11-26(21)12-15-37(16-13-26)25-34-23(31)24(35-36-25)39-20-5-4-14-32-22(20)27(28,29)30/h4-5,7-10,14,17,21,33H,3,6,11-13,15-16H2,1-2H3,(H2,31,34,36)/t17-,21+/m1/s1
InChIKeyGZWNIVFPBIIRBC-UTKZUKDTSA-N
MW559.66 g/mol
LogP5.52
Rot. Bonds7

About (4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine

(4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 141454982) has the molecular formula C27H32F3N7OS and a molecular weight of 559.66 g/mol. Its IUPAC name is (4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine
PubChem CID141454982
Molecular FormulaC27H32F3N7OS
Molecular Weight559.66 g/mol
Exact Mass559.23
IUPAC Name(4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine
SMILESCOc1ccc([C@@H](C)N[C@H]2CCCC23CCN(c2nnc(Sc4cccnc4C(F)(F)F)c(N)n2)CC3)cc1
InChIInChI=1S/C27H32F3N7OS/c1-17(18-7-9-19(38-2)10-8-18)33-21-6-3-11-26(21)12-15-37(16-13-26)25-34-23(31)24(35-36-25)39-20-5-4-14-32-22(20)27(28,29)30/h4-5,7-10,14,17,21,33H,3,6,11-13,15-16H2,1-2H3,(H2,31,34,36)/t17-,21+/m1/s1
InChIKeyGZWNIVFPBIIRBC-UTKZUKDTSA-N
XLogP5.52
TPSA102.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-Cyclohexyl-2-{[2-(4-methoxyphenyl)imidazo[1,2-B]pyridazin-6-YL]sulfanyl}acetamide
CID 22581682
N-[(4-methoxyphenyl)methyl]-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine
CID 46742341
N-(4-fluorophenyl)-6-(4-methoxyphenyl)-3-(pyridin-2-yl)-1,2,4-triazin-5-amine
CID 146048302
2-((2-(4-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 18573829
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine
CID 42514410
5-(3-fluoro-4-methoxyphenyl)-N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-1,2,4-triazin-3-amine
CID 45205145
5-[(4-Methoxyphenyl)methylsulfanyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
CID 22118814
N-[(4-methoxyphenyl)methyl]-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
CID 22118866
N-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-pyridin-2-yl-1,2,4-triazin-5-amine
CID 22118868
N-[(1-propan-2-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 59380332
N-[(1-ethylpiperidin-4-yl)methyl]-7-methyl-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 66603834
3-[4-(fluoromethoxy)phenyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 90143406

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine (CID 141454982) is (4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine is COc1ccc([C@@H](C)N[C@H]2CCCC23CCN(c2nnc(Sc4cccnc4C(F)(F)F)c(N)n2)CC3)cc1.
What is the InChIKey of (4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is GZWNIVFPBIIRBC-UTKZUKDTSA-N. The full InChI is InChI=1S/C27H32F3N7OS/c1-17(18-7-9-19(38-2)10-8-18)33-21-6-3-11-26(21)12-15-37(16-13-26)25-34-23(31)24(35-36-25)39-20-5-4-14-32-22(20)27(28,29)30/h4-5,7-10,14,17,21,33H,3,6,11-13,15-16H2,1-2H3,(H2,31,34,36)/t17-,21+/m1/s1.
What are the key properties of (4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine?
(4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 559.66 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 141454982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).