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

C40H45F6N11S2 — CID 135294571

IUPAC6-[3-[[(2R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]methylideneamino]-8-azaspiro[4.5]decan-8-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
SMILESC[C@@H]1CC(/C=N/C2CCC3(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/C40H45F6N11S2/c1-24-18-25(38(19-24)10-16-57(17-11-38)30-23-53-36(34(48)55-30)59-28-5-3-13-50-32(28)40(44,45)46)21-51-26-6-7-37(20-26)8-14-56(15-9-37)29-22-52-35(33(47)54-29)58-27-4-2-12-49-31(27)39(41,42)43/h2-5,12-13,21-26H,6-11,14-20H2,1H3,(H2,47,54)(H2,48,55)/b51-21+/t24-,25?,26?/m1/s1
InChIKeyMPEHVFQBDVOXAM-DXWRPGPESA-N
MW858.00 g/mol
LogP9.10
Rot. Bonds8

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

6-[3-[[(2R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]methylideneamino]-8-azaspiro[4.5]decan-8-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine (PubChem CID 135294571) has the molecular formula C40H45F6N11S2 and a molecular weight of 858.00 g/mol. Its IUPAC name is 6-[3-[[(2R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]methylideneamino]-8-azaspiro[4.5]decan-8-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine.

Molecular Properties

Compound Name6-[3-[[(2R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]methylideneamino]-8-azaspiro[4.5]decan-8-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
PubChem CID135294571
Molecular FormulaC40H45F6N11S2
Molecular Weight858.00 g/mol
Exact Mass857.32
IUPAC Name6-[3-[[(2R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]methylideneamino]-8-azaspiro[4.5]decan-8-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
SMILESC[C@@H]1CC(/C=N/C2CCC3(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/C40H45F6N11S2/c1-24-18-25(38(19-24)10-16-57(17-11-38)30-23-53-36(34(48)55-30)59-28-5-3-13-50-32(28)40(44,45)46)21-51-26-6-7-37(20-26)8-14-56(15-9-37)29-22-52-35(33(47)54-29)58-27-4-2-12-49-31(27)39(41,42)43/h2-5,12-13,21-26H,6-11,14-20H2,1H3,(H2,47,54)(H2,48,55)/b51-21+/t24-,25?,26?/m1/s1
InChIKeyMPEHVFQBDVOXAM-DXWRPGPESA-N
XLogP9.10
TPSA148.22 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.00
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(2R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]methylideneamino]-8-azaspiro[4.5]decan-8-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?
The IUPAC name of 6-[3-[[(2R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]methylideneamino]-8-azaspiro[4.5]decan-8-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine (CID 135294571) is 6-[3-[[(2R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]methylideneamino]-8-azaspiro[4.5]decan-8-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine.
What is the SMILES notation for 6-[3-[[(2R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]methylideneamino]-8-azaspiro[4.5]decan-8-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?
The canonical SMILES for 6-[3-[[(2R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]methylideneamino]-8-azaspiro[4.5]decan-8-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine is C[C@@H]1CC(/C=N/C2CCC3(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 6-[3-[[(2R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]methylideneamino]-8-azaspiro[4.5]decan-8-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?
The InChIKey is MPEHVFQBDVOXAM-DXWRPGPESA-N. The full InChI is InChI=1S/C40H45F6N11S2/c1-24-18-25(38(19-24)10-16-57(17-11-38)30-23-53-36(34(48)55-30)59-28-5-3-13-50-32(28)40(44,45)46)21-51-26-6-7-37(20-26)8-14-56(15-9-37)29-22-52-35(33(47)54-29)58-27-4-2-12-49-31(27)39(41,42)43/h2-5,12-13,21-26H,6-11,14-20H2,1H3,(H2,47,54)(H2,48,55)/b51-21+/t24-,25?,26?/m1/s1.
What are the key properties of 6-[3-[[(2R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]methylideneamino]-8-azaspiro[4.5]decan-8-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?
6-[3-[[(2R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]methylideneamino]-8-azaspiro[4.5]decan-8-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine has a molecular weight of 858.00 g/mol, XLogP of 9.10, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(2R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methyl-8-azaspiro[4.5]decan-4-yl]methylideneamino]-8-azaspiro[4.5]decan-8-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine is sourced from PubChem (CID 135294571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).