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

C39H45F6N11S2 — CID 135294457

IUPAC(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-N-[(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1C[C@@H](N[C@H]2CCC3(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/C39H45F6N11S2/c1-23-18-27(37(19-23)10-16-56(17-11-37)29-22-51-35(33(47)54-29)58-26-5-3-13-49-31(26)39(43,44)45)52-24-6-7-36(20-24)8-14-55(15-9-36)28-21-50-34(32(46)53-28)57-25-4-2-12-48-30(25)38(40,41)42/h2-5,12-13,21-24,27,52H,6-11,14-20H2,1H3,(H2,46,53)(H2,47,54)/t23-,24+,27-/m1/s1
InChIKeyNHLXPJUNOSQUCV-ONBPZOJHSA-N
MW845.99 g/mol
LogP8.38
Rot. Bonds8

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

(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-N-[(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine (PubChem CID 135294457) has the molecular formula C39H45F6N11S2 and a molecular weight of 845.99 g/mol. Its IUPAC name is (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-N-[(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-N-[(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine
PubChem CID135294457
Molecular FormulaC39H45F6N11S2
Molecular Weight845.99 g/mol
Exact Mass845.32
IUPAC Name(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-N-[(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1C[C@@H](N[C@H]2CCC3(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/C39H45F6N11S2/c1-23-18-27(37(19-23)10-16-56(17-11-37)29-22-51-35(33(47)54-29)58-26-5-3-13-49-31(26)39(43,44)45)52-24-6-7-36(20-24)8-14-55(15-9-36)28-21-50-34(32(46)53-28)57-25-4-2-12-48-30(25)38(40,41)42/h2-5,12-13,21-24,27,52H,6-11,14-20H2,1H3,(H2,46,53)(H2,47,54)/t23-,24+,27-/m1/s1
InChIKeyNHLXPJUNOSQUCV-ONBPZOJHSA-N
XLogP8.38
TPSA147.89 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.99
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-N-[(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-N-[(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine (CID 135294457) is (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-N-[(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-N-[(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-N-[(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine is C[C@@H]1C[C@@H](N[C@H]2CCC3(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 (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-N-[(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?
The InChIKey is NHLXPJUNOSQUCV-ONBPZOJHSA-N. The full InChI is InChI=1S/C39H45F6N11S2/c1-23-18-27(37(19-23)10-16-56(17-11-37)29-22-51-35(33(47)54-29)58-26-5-3-13-49-31(26)39(43,44)45)52-24-6-7-36(20-24)8-14-55(15-9-36)28-21-50-34(32(46)53-28)57-25-4-2-12-48-30(25)38(40,41)42/h2-5,12-13,21-24,27,52H,6-11,14-20H2,1H3,(H2,46,53)(H2,47,54)/t23-,24+,27-/m1/s1.
What are the key properties of (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-N-[(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine?
(2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-N-[(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine has a molecular weight of 845.99 g/mol, XLogP of 8.38, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-N-[(3S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 135294457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).