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

C25H30F3N5O3 — CID 118608397

IUPAC(3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(N4CCOCC4)cc3C(F)(F)F)nc2N1C1CCOCC1
InChIInChI=1S/C25H30F3N5O3/c1-16-24(34)31(2)21-5-6-22(30-23(21)33(16)17-7-11-35-12-8-17)29-20-4-3-18(15-19(20)25(26,27)28)32-9-13-36-14-10-32/h3-6,15-17H,7-14H2,1-2H3,(H,29,30)/t16-/m1/s1
InChIKeyHJRPUMBNGLIZMC-MRXNPFEDSA-N
MW505.54 g/mol
LogP4.03
Rot. Bonds4

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

(3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 118608397) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name(3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID118608397
Molecular FormulaC25H30F3N5O3
Molecular Weight505.54 g/mol
Exact Mass505.23
IUPAC Name(3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(N4CCOCC4)cc3C(F)(F)F)nc2N1C1CCOCC1
InChIInChI=1S/C25H30F3N5O3/c1-16-24(34)31(2)21-5-6-22(30-23(21)33(16)17-7-11-35-12-8-17)29-20-4-3-18(15-19(20)25(26,27)28)32-9-13-36-14-10-32/h3-6,15-17H,7-14H2,1-2H3,(H,29,30)/t16-/m1/s1
InChIKeyHJRPUMBNGLIZMC-MRXNPFEDSA-N
XLogP4.03
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of (3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (CID 118608397) is (3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for (3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for (3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is C[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(N4CCOCC4)cc3C(F)(F)F)nc2N1C1CCOCC1.
What is the InChIKey of (3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is HJRPUMBNGLIZMC-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H30F3N5O3/c1-16-24(34)31(2)21-5-6-22(30-23(21)33(16)17-7-11-35-12-8-17)29-20-4-3-18(15-19(20)25(26,27)28)32-9-13-36-14-10-32/h3-6,15-17H,7-14H2,1-2H3,(H,29,30)/t16-/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
(3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 505.54 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-dimethyl-6-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 118608397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).