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

C45H52F6N14OS2 — CID 126480905

IUPAC(4R)-8-[5-[2-[(1R)-1-[[(4R)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-yl]amino]ethyl]-5-methoxyanilino]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-amine
SMILESCOc1ccc([C@@H](C)N[C@@H]2CCCC23CCN(c2nnc(Sc4cccnc4C(F)(F)F)c(N)n2)CC3)c(Nc2nc(N3CCC4(CCC[C@H]4N)CC3)nnc2Sc2cccnc2C(F)(F)F)c1
InChIInChI=1S/C45H52F6N14OS2/c1-26(56-33-10-4-14-43(33)17-23-64(24-18-43)40-58-36(53)38(60-62-40)67-30-7-5-19-54-34(30)44(46,47)48)28-12-11-27(66-2)25-29(28)57-37-39(68-31-8-6-20-55-35(31)45(49,50)51)61-63-41(59-37)65-21-15-42(16-22-65)13-3-9-32(42)52/h5-8,11-12,19-20,25-26,32-33,56H,3-4,9-10,13-18,21-24,52H2,1-2H3,(H2,53,58,62)(H,57,59,63)/t26-,32-,33-/m1/s1
InChIKeyGQCSLKAIYPGAKL-AWHRAJPHSA-N
MW983.13 g/mol
LogP9.11
Rot. Bonds12

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

(4R)-8-[5-[2-[(1R)-1-[[(4R)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-yl]amino]ethyl]-5-methoxyanilino]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 126480905) has the molecular formula C45H52F6N14OS2 and a molecular weight of 983.13 g/mol. Its IUPAC name is (4R)-8-[5-[2-[(1R)-1-[[(4R)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-yl]amino]ethyl]-5-methoxyanilino]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-[5-[2-[(1R)-1-[[(4R)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-yl]amino]ethyl]-5-methoxyanilino]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID126480905
Molecular FormulaC45H52F6N14OS2
Molecular Weight983.13 g/mol
Exact Mass982.38
IUPAC Name(4R)-8-[5-[2-[(1R)-1-[[(4R)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-yl]amino]ethyl]-5-methoxyanilino]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-amine
SMILESCOc1ccc([C@@H](C)N[C@@H]2CCCC23CCN(c2nnc(Sc4cccnc4C(F)(F)F)c(N)n2)CC3)c(Nc2nc(N3CCC4(CCC[C@H]4N)CC3)nnc2Sc2cccnc2C(F)(F)F)c1
InChIInChI=1S/C45H52F6N14OS2/c1-26(56-33-10-4-14-43(33)17-23-64(24-18-43)40-58-36(53)38(60-62-40)67-30-7-5-19-54-34(30)44(46,47)48)28-12-11-27(66-2)25-29(28)57-37-39(68-31-8-6-20-55-35(31)45(49,50)51)61-63-41(59-37)65-21-15-42(16-22-65)13-3-9-32(42)52/h5-8,11-12,19-20,25-26,32-33,56H,3-4,9-10,13-18,21-24,52H2,1-2H3,(H2,53,58,62)(H,57,59,63)/t26-,32-,33-/m1/s1
InChIKeyGQCSLKAIYPGAKL-AWHRAJPHSA-N
XLogP9.11
TPSA194.93 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.13
LogP ≤ 59.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-[5-[2-[(1R)-1-[[(4R)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-yl]amino]ethyl]-5-methoxyanilino]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[5-[2-[(1R)-1-[[(4R)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-yl]amino]ethyl]-5-methoxyanilino]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-amine (CID 126480905) is (4R)-8-[5-[2-[(1R)-1-[[(4R)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-yl]amino]ethyl]-5-methoxyanilino]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-[5-[2-[(1R)-1-[[(4R)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-yl]amino]ethyl]-5-methoxyanilino]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[5-[2-[(1R)-1-[[(4R)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-yl]amino]ethyl]-5-methoxyanilino]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-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)c(Nc2nc(N3CCC4(CCC[C@H]4N)CC3)nnc2Sc2cccnc2C(F)(F)F)c1.
What is the InChIKey of (4R)-8-[5-[2-[(1R)-1-[[(4R)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-yl]amino]ethyl]-5-methoxyanilino]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is GQCSLKAIYPGAKL-AWHRAJPHSA-N. The full InChI is InChI=1S/C45H52F6N14OS2/c1-26(56-33-10-4-14-43(33)17-23-64(24-18-43)40-58-36(53)38(60-62-40)67-30-7-5-19-54-34(30)44(46,47)48)28-12-11-27(66-2)25-29(28)57-37-39(68-31-8-6-20-55-35(31)45(49,50)51)61-63-41(59-37)65-21-15-42(16-22-65)13-3-9-32(42)52/h5-8,11-12,19-20,25-26,32-33,56H,3-4,9-10,13-18,21-24,52H2,1-2H3,(H2,53,58,62)(H,57,59,63)/t26-,32-,33-/m1/s1.
What are the key properties of (4R)-8-[5-[2-[(1R)-1-[[(4R)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-yl]amino]ethyl]-5-methoxyanilino]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[5-[2-[(1R)-1-[[(4R)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-yl]amino]ethyl]-5-methoxyanilino]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 983.13 g/mol, XLogP of 9.11, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[5-[2-[(1R)-1-[[(4R)-8-[5-amino-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-yl]amino]ethyl]-5-methoxyanilino]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1,2,4-triazin-3-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 126480905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).