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

C19H22F4N6S — CID 118247851

IUPAC(3R,4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC[C@@H](F)[C@H]3N)CC2)cnc1Sc1cccnc1C(F)(F)F
InChIInChI=1S/C19H22F4N6S/c20-11-3-4-18(14(11)24)5-8-29(9-6-18)13-10-27-17(16(25)28-13)30-12-2-1-7-26-15(12)19(21,22)23/h1-2,7,10-11,14H,3-6,8-9,24H2,(H2,25,28)/t11-,14-/m1/s1
InChIKeyMOJLLLBTRFWVFC-BXUZGUMPSA-N
MW442.49 g/mol
LogP3.67
Rot. Bonds3

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

(3R,4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-amine (PubChem CID 118247851) has the molecular formula C19H22F4N6S and a molecular weight of 442.49 g/mol. Its IUPAC name is (3R,4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3R,4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-amine
PubChem CID118247851
Molecular FormulaC19H22F4N6S
Molecular Weight442.49 g/mol
Exact Mass442.16
IUPAC Name(3R,4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC[C@@H](F)[C@H]3N)CC2)cnc1Sc1cccnc1C(F)(F)F
InChIInChI=1S/C19H22F4N6S/c20-11-3-4-18(14(11)24)5-8-29(9-6-18)13-10-27-17(16(25)28-13)30-12-2-1-7-26-15(12)19(21,22)23/h1-2,7,10-11,14H,3-6,8-9,24H2,(H2,25,28)/t11-,14-/m1/s1
InChIKeyMOJLLLBTRFWVFC-BXUZGUMPSA-N
XLogP3.67
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3R,4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-amine (CID 118247851) is (3R,4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3R,4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3R,4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-amine is Nc1nc(N2CCC3(CC[C@@H](F)[C@H]3N)CC2)cnc1Sc1cccnc1C(F)(F)F.
What is the InChIKey of (3R,4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-amine?
The InChIKey is MOJLLLBTRFWVFC-BXUZGUMPSA-N. The full InChI is InChI=1S/C19H22F4N6S/c20-11-3-4-18(14(11)24)5-8-29(9-6-18)13-10-27-17(16(25)28-13)30-12-2-1-7-26-15(12)19(21,22)23/h1-2,7,10-11,14H,3-6,8-9,24H2,(H2,25,28)/t11-,14-/m1/s1.
What are the key properties of (3R,4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-amine?
(3R,4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-amine has a molecular weight of 442.49 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 118247851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).