(3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C20H22Cl2F2N4O — CID 138544569

IUPAC(3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4cccc(Cl)c4Cl)nc3C(F)F)CC2)[C@@H]1N
InChIInChI=1S/C20H22Cl2F2N4O/c1-11-17(25)20(10-29-11)5-7-28(8-6-20)19-16(18(23)24)27-14(9-26-19)12-3-2-4-13(21)15(12)22/h2-4,9,11,17-18H,5-8,10,25H2,1H3/t11-,17+/m0/s1
InChIKeyWVNSBVBCOHGWCF-APPDUMDISA-N
MW443.33 g/mol
LogP4.72
Rot. Bonds3

About (3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 138544569) has the molecular formula C20H22Cl2F2N4O and a molecular weight of 443.33 g/mol. Its IUPAC name is (3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID138544569
Molecular FormulaC20H22Cl2F2N4O
Molecular Weight443.33 g/mol
Exact Mass442.11
IUPAC Name(3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4cccc(Cl)c4Cl)nc3C(F)F)CC2)[C@@H]1N
InChIInChI=1S/C20H22Cl2F2N4O/c1-11-17(25)20(10-29-11)5-7-28(8-6-20)19-16(18(23)24)27-14(9-26-19)12-3-2-4-13(21)15(12)22/h2-4,9,11,17-18H,5-8,10,25H2,1H3/t11-,17+/m0/s1
InChIKeyWVNSBVBCOHGWCF-APPDUMDISA-N
XLogP4.72
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 138544569) is (3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3ncc(-c4cccc(Cl)c4Cl)nc3C(F)F)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is WVNSBVBCOHGWCF-APPDUMDISA-N. The full InChI is InChI=1S/C20H22Cl2F2N4O/c1-11-17(25)20(10-29-11)5-7-28(8-6-20)19-16(18(23)24)27-14(9-26-19)12-3-2-4-13(21)15(12)22/h2-4,9,11,17-18H,5-8,10,25H2,1H3/t11-,17+/m0/s1.
What are the key properties of (3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 443.33 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-(2,3-dichlorophenyl)-3-(difluoromethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 138544569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).