1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide

C22H27F3N6O5S — CID 70315225

IUPAC1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide
SMILESCCCOCCn1c(=O)c(NCCCNS(=O)(=O)C(F)(F)F)nc2cnc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C22H27F3N6O5S/c1-3-10-36-11-9-31-18-12-16(15-5-6-19(35-2)28-13-15)27-14-17(18)30-20(21(31)32)26-7-4-8-29-37(33,34)22(23,24)25/h5-6,12-14,29H,3-4,7-11H2,1-2H3,(H,26,30)
InChIKeyDNDUMUVBSBNLCM-UHFFFAOYSA-N
MW544.56 g/mol
LogP2.53
Rot. Bonds13

About 1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide

1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide (PubChem CID 70315225) has the molecular formula C22H27F3N6O5S and a molecular weight of 544.56 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide
PubChem CID70315225
Molecular FormulaC22H27F3N6O5S
Molecular Weight544.56 g/mol
Exact Mass544.17
IUPAC Name1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide
SMILESCCCOCCn1c(=O)c(NCCCNS(=O)(=O)C(F)(F)F)nc2cnc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C22H27F3N6O5S/c1-3-10-36-11-9-31-18-12-16(15-5-6-19(35-2)28-13-15)27-14-17(18)30-20(21(31)32)26-7-4-8-29-37(33,34)22(23,24)25/h5-6,12-14,29H,3-4,7-11H2,1-2H3,(H,26,30)
InChIKeyDNDUMUVBSBNLCM-UHFFFAOYSA-N
XLogP2.53
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide (CID 70315225) is 1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide is CCCOCCn1c(=O)c(NCCCNS(=O)(=O)C(F)(F)F)nc2cnc(-c3ccc(OC)nc3)cc21.
What is the InChIKey of 1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide?
The InChIKey is DNDUMUVBSBNLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O5S/c1-3-10-36-11-9-31-18-12-16(15-5-6-19(35-2)28-13-15)27-14-17(18)30-20(21(31)32)26-7-4-8-29-37(33,34)22(23,24)25/h5-6,12-14,29H,3-4,7-11H2,1-2H3,(H,26,30).
What are the key properties of 1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide?
1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide has a molecular weight of 544.56 g/mol, XLogP of 2.53, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[3-[[7-(6-methoxy-3-pyridinyl)-2-oxo-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-3-yl]amino]propyl]methanesulfonamide is sourced from PubChem (CID 70315225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).