(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine

C39H46F6N12S2 — CID 135294528

IUPAC(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine
SMILESC[C@@H]1C[C@@H](N[C@H]2C[C@@H](N)C3(CCN(c4cnc(Sc5cccnc5C(F)(F)F)c(N)n4)CC3)C2)C2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)C1
InChIInChI=1S/C39H46F6N12S2/c1-22-16-27(37(18-22)8-14-57(15-9-37)29-21-52-35(33(48)55-29)59-25-5-3-11-50-31(25)39(43,44)45)53-23-17-26(46)36(19-23)6-12-56(13-7-36)28-20-51-34(32(47)54-28)58-24-4-2-10-49-30(24)38(40,41)42/h2-5,10-11,20-23,26-27,53H,6-9,12-19,46H2,1H3,(H2,47,54)(H2,48,55)/t22-,23+,26-,27-/m1/s1
InChIKeyGTTNJQRNUZYLGN-QGNCETNGSA-N
MW861.00 g/mol
LogP7.31
Rot. Bonds8

About (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine

(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine (PubChem CID 135294528) has the molecular formula C39H46F6N12S2 and a molecular weight of 861.00 g/mol. Its IUPAC name is (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine.

Molecular Properties

Compound Name(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine
PubChem CID135294528
Molecular FormulaC39H46F6N12S2
Molecular Weight861.00 g/mol
Exact Mass860.33
IUPAC Name(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine
SMILESC[C@@H]1C[C@@H](N[C@H]2C[C@@H](N)C3(CCN(c4cnc(Sc5cccnc5C(F)(F)F)c(N)n4)CC3)C2)C2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)C1
InChIInChI=1S/C39H46F6N12S2/c1-22-16-27(37(18-22)8-14-57(15-9-37)29-21-52-35(33(48)55-29)59-25-5-3-11-50-31(25)39(43,44)45)53-23-17-26(46)36(19-23)6-12-56(13-7-36)28-20-51-34(32(47)54-28)58-24-4-2-10-49-30(24)38(40,41)42/h2-5,10-11,20-23,26-27,53H,6-9,12-19,46H2,1H3,(H2,47,54)(H2,48,55)/t22-,23+,26-,27-/m1/s1
InChIKeyGTTNJQRNUZYLGN-QGNCETNGSA-N
XLogP7.31
TPSA173.91 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.00
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine?
The IUPAC name of (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine (CID 135294528) is (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine.
What is the SMILES notation for (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine?
The canonical SMILES for (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine is C[C@@H]1C[C@@H](N[C@H]2C[C@@H](N)C3(CCN(c4cnc(Sc5cccnc5C(F)(F)F)c(N)n4)CC3)C2)C2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)C1.
What is the InChIKey of (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine?
The InChIKey is GTTNJQRNUZYLGN-QGNCETNGSA-N. The full InChI is InChI=1S/C39H46F6N12S2/c1-22-16-27(37(18-22)8-14-57(15-9-37)29-21-52-35(33(48)55-29)59-25-5-3-11-50-31(25)39(43,44)45)53-23-17-26(46)36(19-23)6-12-56(13-7-36)28-20-51-34(32(47)54-28)58-24-4-2-10-49-30(24)38(40,41)42/h2-5,10-11,20-23,26-27,53H,6-9,12-19,46H2,1H3,(H2,47,54)(H2,48,55)/t22-,23+,26-,27-/m1/s1.
What are the key properties of (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine?
(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine has a molecular weight of 861.00 g/mol, XLogP of 7.31, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-N-[(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]-8-azaspiro[4.5]decane-2,4-diamine is sourced from PubChem (CID 135294528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).