(3R)-6-[2-methoxy-5-(trifluoromethylsulfonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

C22H25F3N4O5S — CID 118608961

IUPAC(3R)-6-[2-methoxy-5-(trifluoromethylsulfonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCOc1ccc(S(=O)(=O)C(F)(F)F)cc1Nc1ccc2c(n1)N(C1CCOCC1)[C@H](C)C(=O)N2C
InChIInChI=1S/C22H25F3N4O5S/c1-13-21(30)28(2)17-5-7-19(27-20(17)29(13)14-8-10-34-11-9-14)26-16-12-15(4-6-18(16)33-3)35(31,32)22(23,24)25/h4-7,12-14H,8-11H2,1-3H3,(H,26,27)/t13-/m1/s1
InChIKeyRYMAHVHCPIDRMK-CYBMUJFWSA-N
MW514.53 g/mol
LogP3.48
Rot. Bonds5

About (3R)-6-[2-methoxy-5-(trifluoromethylsulfonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

(3R)-6-[2-methoxy-5-(trifluoromethylsulfonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 118608961) has the molecular formula C22H25F3N4O5S and a molecular weight of 514.53 g/mol. Its IUPAC name is (3R)-6-[2-methoxy-5-(trifluoromethylsulfonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name(3R)-6-[2-methoxy-5-(trifluoromethylsulfonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID118608961
Molecular FormulaC22H25F3N4O5S
Molecular Weight514.53 g/mol
Exact Mass514.15
IUPAC Name(3R)-6-[2-methoxy-5-(trifluoromethylsulfonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCOc1ccc(S(=O)(=O)C(F)(F)F)cc1Nc1ccc2c(n1)N(C1CCOCC1)[C@H](C)C(=O)N2C
InChIInChI=1S/C22H25F3N4O5S/c1-13-21(30)28(2)17-5-7-19(27-20(17)29(13)14-8-10-34-11-9-14)26-16-12-15(4-6-18(16)33-3)35(31,32)22(23,24)25/h4-7,12-14H,8-11H2,1-3H3,(H,26,27)/t13-/m1/s1
InChIKeyRYMAHVHCPIDRMK-CYBMUJFWSA-N
XLogP3.48
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[2-methoxy-5-(trifluoromethylsulfonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of (3R)-6-[2-methoxy-5-(trifluoromethylsulfonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (CID 118608961) is (3R)-6-[2-methoxy-5-(trifluoromethylsulfonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for (3R)-6-[2-methoxy-5-(trifluoromethylsulfonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for (3R)-6-[2-methoxy-5-(trifluoromethylsulfonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is COc1ccc(S(=O)(=O)C(F)(F)F)cc1Nc1ccc2c(n1)N(C1CCOCC1)[C@H](C)C(=O)N2C.
What is the InChIKey of (3R)-6-[2-methoxy-5-(trifluoromethylsulfonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is RYMAHVHCPIDRMK-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25F3N4O5S/c1-13-21(30)28(2)17-5-7-19(27-20(17)29(13)14-8-10-34-11-9-14)26-16-12-15(4-6-18(16)33-3)35(31,32)22(23,24)25/h4-7,12-14H,8-11H2,1-3H3,(H,26,27)/t13-/m1/s1.
What are the key properties of (3R)-6-[2-methoxy-5-(trifluoromethylsulfonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
(3R)-6-[2-methoxy-5-(trifluoromethylsulfonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 514.53 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[2-methoxy-5-(trifluoromethylsulfonyl)anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 118608961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).