6-[4-[(6-cyclopropyloxy-5-prop-1-ynyl-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-amine;methanesulfinate

C28H25F3N5O3S- — CID 169252312

IUPAC6-[4-[(6-cyclopropyloxy-5-prop-1-ynyl-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-amine;methanesulfinate
SMILESCC#Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cnc1OC1CC1.CS(=O)[O-]
InChIInChI=1S/C27H22F3N5O.CH4O2S/c1-2-3-19-12-21(14-33-26(19)36-22-9-10-22)35(16-27(28,29)30)20-7-4-17(5-8-20)18-6-11-23-24(13-18)32-15-25(31)34-23;1-4(2)3/h4-8,11-15,22H,9-10,16H2,1H3,(H2,31,34);1H3,(H,2,3)/p-1
InChIKeyDXMVWIAAKDRTGQ-UHFFFAOYSA-M
MW568.60 g/mol
LogP5.38
Rot. Bonds6

About 6-[4-[(6-cyclopropyloxy-5-prop-1-ynyl-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-amine;methanesulfinate

6-[4-[(6-cyclopropyloxy-5-prop-1-ynyl-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-amine;methanesulfinate (PubChem CID 169252312) has the molecular formula C28H25F3N5O3S- and a molecular weight of 568.60 g/mol. Its IUPAC name is 6-[4-[(6-cyclopropyloxy-5-prop-1-ynyl-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-amine;methanesulfinate.

Molecular Properties

Compound Name6-[4-[(6-cyclopropyloxy-5-prop-1-ynyl-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-amine;methanesulfinate
PubChem CID169252312
Molecular FormulaC28H25F3N5O3S-
Molecular Weight568.60 g/mol
Exact Mass568.16
IUPAC Name6-[4-[(6-cyclopropyloxy-5-prop-1-ynyl-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-amine;methanesulfinate
SMILESCC#Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cnc1OC1CC1.CS(=O)[O-]
InChIInChI=1S/C27H22F3N5O.CH4O2S/c1-2-3-19-12-21(14-33-26(19)36-22-9-10-22)35(16-27(28,29)30)20-7-4-17(5-8-20)18-6-11-23-24(13-18)32-15-25(31)34-23;1-4(2)3/h4-8,11-15,22H,9-10,16H2,1H3,(H2,31,34);1H3,(H,2,3)/p-1
InChIKeyDXMVWIAAKDRTGQ-UHFFFAOYSA-M
XLogP5.38
TPSA117.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(6-cyclopropyloxy-5-prop-1-ynyl-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-amine;methanesulfinate?
The IUPAC name of 6-[4-[(6-cyclopropyloxy-5-prop-1-ynyl-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-amine;methanesulfinate (CID 169252312) is 6-[4-[(6-cyclopropyloxy-5-prop-1-ynyl-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-amine;methanesulfinate.
What is the SMILES notation for 6-[4-[(6-cyclopropyloxy-5-prop-1-ynyl-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-amine;methanesulfinate?
The canonical SMILES for 6-[4-[(6-cyclopropyloxy-5-prop-1-ynyl-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-amine;methanesulfinate is CC#Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cnc1OC1CC1.CS(=O)[O-].
What is the InChIKey of 6-[4-[(6-cyclopropyloxy-5-prop-1-ynyl-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-amine;methanesulfinate?
The InChIKey is DXMVWIAAKDRTGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22F3N5O.CH4O2S/c1-2-3-19-12-21(14-33-26(19)36-22-9-10-22)35(16-27(28,29)30)20-7-4-17(5-8-20)18-6-11-23-24(13-18)32-15-25(31)34-23;1-4(2)3/h4-8,11-15,22H,9-10,16H2,1H3,(H2,31,34);1H3,(H,2,3)/p-1.
What are the key properties of 6-[4-[(6-cyclopropyloxy-5-prop-1-ynyl-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-amine;methanesulfinate?
6-[4-[(6-cyclopropyloxy-5-prop-1-ynyl-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-amine;methanesulfinate has a molecular weight of 568.60 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(6-cyclopropyloxy-5-prop-1-ynyl-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-amine;methanesulfinate is sourced from PubChem (CID 169252312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).