(3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C19H23ClFN5O2S2 — CID 146447693

IUPAC(3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(F)c4Cl)nc3S(C)=O)CC2)[C@@H]1N
InChIInChI=1S/C19H23ClFN5O2S2/c1-11-15(22)19(10-28-11)4-7-26(8-5-19)17-18(30(2)27)25-13(9-24-17)29-12-3-6-23-16(21)14(12)20/h3,6,9,11,15H,4-5,7-8,10,22H2,1-2H3/t11-,15+,30?/m0/s1
InChIKeyRYGMAZLHQRHCPQ-MRSLKJOSSA-N
MW472.01 g/mol
LogP2.89
Rot. Bonds4

About (3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 146447693) has the molecular formula C19H23ClFN5O2S2 and a molecular weight of 472.01 g/mol. Its IUPAC name is (3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID146447693
Molecular FormulaC19H23ClFN5O2S2
Molecular Weight472.01 g/mol
Exact Mass471.10
IUPAC Name(3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(F)c4Cl)nc3S(C)=O)CC2)[C@@H]1N
InChIInChI=1S/C19H23ClFN5O2S2/c1-11-15(22)19(10-28-11)4-7-26(8-5-19)17-18(30(2)27)25-13(9-24-17)29-12-3-6-23-16(21)14(12)20/h3,6,9,11,15H,4-5,7-8,10,22H2,1-2H3/t11-,15+,30?/m0/s1
InChIKeyRYGMAZLHQRHCPQ-MRSLKJOSSA-N
XLogP2.89
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 146447693) is (3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(F)c4Cl)nc3S(C)=O)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is RYGMAZLHQRHCPQ-MRSLKJOSSA-N. The full InChI is InChI=1S/C19H23ClFN5O2S2/c1-11-15(22)19(10-28-11)4-7-26(8-5-19)17-18(30(2)27)25-13(9-24-17)29-12-3-6-23-16(21)14(12)20/h3,6,9,11,15H,4-5,7-8,10,22H2,1-2H3/t11-,15+,30?/m0/s1.
What are the key properties of (3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 472.01 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 146447693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).