(2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane

C19H27F3N6O2S — CID 162256555

IUPAC(2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
SMILESCc1nc(NCc2cnn(CC(O)C(F)(F)F)c2)cc2c1NC(=O)[C@H](C(C)C)N2C.S
InChIInChI=1S/C19H25F3N6O2.H2S/c1-10(2)17-18(30)26-16-11(3)25-15(5-13(16)27(17)4)23-6-12-7-24-28(8-12)9-14(29)19(20,21)22;/h5,7-8,10,14,17,29H,6,9H2,1-4H3,(H,23,25)(H,26,30);1H2/t14?,17-;/m0./s1
InChIKeyZYRAPAVAQHMKBP-UXRSAYELSA-N
MW460.53 g/mol
LogP2.65
Rot. Bonds6

About (2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane

(2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane (PubChem CID 162256555) has the molecular formula C19H27F3N6O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is (2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane.

Molecular Properties

Compound Name(2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
PubChem CID162256555
Molecular FormulaC19H27F3N6O2S
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name(2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
SMILESCc1nc(NCc2cnn(CC(O)C(F)(F)F)c2)cc2c1NC(=O)[C@H](C(C)C)N2C.S
InChIInChI=1S/C19H25F3N6O2.H2S/c1-10(2)17-18(30)26-16-11(3)25-15(5-13(16)27(17)4)23-6-12-7-24-28(8-12)9-14(29)19(20,21)22;/h5,7-8,10,14,17,29H,6,9H2,1-4H3,(H,23,25)(H,26,30);1H2/t14?,17-;/m0./s1
InChIKeyZYRAPAVAQHMKBP-UXRSAYELSA-N
XLogP2.65
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?
The IUPAC name of (2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane (CID 162256555) is (2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane.
What is the SMILES notation for (2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?
The canonical SMILES for (2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane is Cc1nc(NCc2cnn(CC(O)C(F)(F)F)c2)cc2c1NC(=O)[C@H](C(C)C)N2C.S.
What is the InChIKey of (2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?
The InChIKey is ZYRAPAVAQHMKBP-UXRSAYELSA-N. The full InChI is InChI=1S/C19H25F3N6O2.H2S/c1-10(2)17-18(30)26-16-11(3)25-15(5-13(16)27(17)4)23-6-12-7-24-28(8-12)9-14(29)19(20,21)22;/h5,7-8,10,14,17,29H,6,9H2,1-4H3,(H,23,25)(H,26,30);1H2/t14?,17-;/m0./s1.
What are the key properties of (2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?
(2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane has a molecular weight of 460.53 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,5-dimethyl-2-propan-2-yl-7-[[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]methylamino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane is sourced from PubChem (CID 162256555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).