2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane

C31H45F3N8O5S — CID 145433254

IUPAC2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane
SMILESCC.N#Cc1ccc(CCNC=O)cc1.NC(CS(=O)(=O)O)C(=O)NCCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H29F3N6O4S.C10H10N2O.C2H6/c20-19(21,22)18-25-15(27-7-1-2-8-27)11-16(26-18)28-9-4-13(5-10-28)3-6-24-17(29)14(23)12-33(30,31)32;11-7-10-3-1-9(2-4-10)5-6-12-8-13;1-2/h11,13-14H,1-10,12,23H2,(H,24,29)(H,30,31,32);1-4,8H,5-6H2,(H,12,13);1-2H3
InChIKeyBWRREWOZQRCGNQ-UHFFFAOYSA-N
MW698.81 g/mol
LogP2.91
Rot. Bonds12

About 2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane

2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane (PubChem CID 145433254) has the molecular formula C31H45F3N8O5S and a molecular weight of 698.81 g/mol. Its IUPAC name is 2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane.

Molecular Properties

Compound Name2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane
PubChem CID145433254
Molecular FormulaC31H45F3N8O5S
Molecular Weight698.81 g/mol
Exact Mass698.32
IUPAC Name2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane
SMILESCC.N#Cc1ccc(CCNC=O)cc1.NC(CS(=O)(=O)O)C(=O)NCCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H29F3N6O4S.C10H10N2O.C2H6/c20-19(21,22)18-25-15(27-7-1-2-8-27)11-16(26-18)28-9-4-13(5-10-28)3-6-24-17(29)14(23)12-33(30,31)32;11-7-10-3-1-9(2-4-10)5-6-12-8-13;1-2/h11,13-14H,1-10,12,23H2,(H,24,29)(H,30,31,32);1-4,8H,5-6H2,(H,12,13);1-2H3
InChIKeyBWRREWOZQRCGNQ-UHFFFAOYSA-N
XLogP2.91
TPSA194.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.81
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane?
The IUPAC name of 2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane (CID 145433254) is 2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane.
What is the SMILES notation for 2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane?
The canonical SMILES for 2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane is CC.N#Cc1ccc(CCNC=O)cc1.NC(CS(=O)(=O)O)C(=O)NCCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane?
The InChIKey is BWRREWOZQRCGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N6O4S.C10H10N2O.C2H6/c20-19(21,22)18-25-15(27-7-1-2-8-27)11-16(26-18)28-9-4-13(5-10-28)3-6-24-17(29)14(23)12-33(30,31)32;11-7-10-3-1-9(2-4-10)5-6-12-8-13;1-2/h11,13-14H,1-10,12,23H2,(H,24,29)(H,30,31,32);1-4,8H,5-6H2,(H,12,13);1-2H3.
What are the key properties of 2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane?
2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane has a molecular weight of 698.81 g/mol, XLogP of 2.91, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-oxo-3-[2-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane is sourced from PubChem (CID 145433254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).