N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

C23H30F4N6OS2 — CID 118238359

IUPACN-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1C(F)CCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2
InChIInChI=1S/C23H30F4N6OS2/c1-21(2,3)36(34)32-17-14(24)6-7-22(17)8-11-33(12-9-22)16-13-30-20(19(28)31-16)35-15-5-4-10-29-18(15)23(25,26)27/h4-5,10,13-14,17,32H,6-9,11-12H2,1-3H3,(H2,28,31)
InChIKeyJOZOJLCWBLPYMA-UHFFFAOYSA-N
MW546.66 g/mol
LogP4.76
Rot. Bonds5

About N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 118238359) has the molecular formula C23H30F4N6OS2 and a molecular weight of 546.66 g/mol. Its IUPAC name is N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID118238359
Molecular FormulaC23H30F4N6OS2
Molecular Weight546.66 g/mol
Exact Mass546.19
IUPAC NameN-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1C(F)CCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2
InChIInChI=1S/C23H30F4N6OS2/c1-21(2,3)36(34)32-17-14(24)6-7-22(17)8-11-33(12-9-22)16-13-30-20(19(28)31-16)35-15-5-4-10-29-18(15)23(25,26)27/h4-5,10,13-14,17,32H,6-9,11-12H2,1-3H3,(H2,28,31)
InChIKeyJOZOJLCWBLPYMA-UHFFFAOYSA-N
XLogP4.76
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 118238359) is N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC1C(F)CCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2.
What is the InChIKey of N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is JOZOJLCWBLPYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4N6OS2/c1-21(2,3)36(34)32-17-14(24)6-7-22(17)8-11-33(12-9-22)16-13-30-20(19(28)31-16)35-15-5-4-10-29-18(15)23(25,26)27/h4-5,10,13-14,17,32H,6-9,11-12H2,1-3H3,(H2,28,31).
What are the key properties of N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 546.66 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118238359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).