(2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one

C21H21ClF3N7O — CID 146203674

IUPAC(2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILESCc1nc(NCc2cn(Cc3ccc(Cl)cc3C(F)(F)F)nn2)cc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C21H21ClF3N7O/c1-11-19-17(31(3)12(2)20(33)28-19)7-18(27-11)26-8-15-10-32(30-29-15)9-13-4-5-14(22)6-16(13)21(23,24)25/h4-7,10,12H,8-9H2,1-3H3,(H,26,27)(H,28,33)/t12-/m0/s1
InChIKeyFITIEDIYDAMUNP-LBPRGKRZSA-N
MW479.89 g/mol
LogP4.09
Rot. Bonds5

About (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one

(2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one (PubChem CID 146203674) has the molecular formula C21H21ClF3N7O and a molecular weight of 479.89 g/mol. Its IUPAC name is (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
PubChem CID146203674
Molecular FormulaC21H21ClF3N7O
Molecular Weight479.89 g/mol
Exact Mass479.14
IUPAC Name(2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILESCc1nc(NCc2cn(Cc3ccc(Cl)cc3C(F)(F)F)nn2)cc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C21H21ClF3N7O/c1-11-19-17(31(3)12(2)20(33)28-19)7-18(27-11)26-8-15-10-32(30-29-15)9-13-4-5-14(22)6-16(13)21(23,24)25/h4-7,10,12H,8-9H2,1-3H3,(H,26,27)(H,28,33)/t12-/m0/s1
InChIKeyFITIEDIYDAMUNP-LBPRGKRZSA-N
XLogP4.09
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The IUPAC name of (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one (CID 146203674) is (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one.
What is the SMILES notation for (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The canonical SMILES for (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one is Cc1nc(NCc2cn(Cc3ccc(Cl)cc3C(F)(F)F)nn2)cc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The InChIKey is FITIEDIYDAMUNP-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21ClF3N7O/c1-11-19-17(31(3)12(2)20(33)28-19)7-18(27-11)26-8-15-10-32(30-29-15)9-13-4-5-14(22)6-16(13)21(23,24)25/h4-7,10,12H,8-9H2,1-3H3,(H,26,27)(H,28,33)/t12-/m0/s1.
What are the key properties of (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
(2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one has a molecular weight of 479.89 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 146203674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).