dipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide

C117H106F13K2N15O9 — CID 158068604

IUPACdipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@@H](c1ccccc1)N(C(=O)C(F)(F)F)c1cc(N(Cc2ccc(F)cc2)C(=O)N2CCc3ccccc3C2)ccn1.C[C@@H](c1ccccc1)N(C(=O)C(F)(F)F)c1cc(N(Cc2ccc(F)cc2)C(=O)N2CCc3ccccc3C2)ccn1.C[C@@H](c1ccccc1)N(C(=O)C(F)(F)F)c1cc(NCc2ccc(F)cc2)ccn1.C[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)N2CCc3ccccc3C2)ccn1)c1ccccc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/2C32H28F4N4O2.C30H29FN4O.C22H19F4N3O.CH2O3.2K.H/c2*1-22(24-7-3-2-4-8-24)40(30(41)32(34,35)36)29-19-28(15-17-37-29)39(20-23-11-13-27(33)14-12-23)31(42)38-18-16-25-9-5-6-10-26(25)21-38;1-22(24-7-3-2-4-8-24)33-29-19-28(15-17-32-29)35(20-23-11-13-27(31)14-12-23)30(36)34-18-16-25-9-5-6-10-26(25)21-34;1-15(17-5-3-2-4-6-17)29(21(30)22(24,25)26)20-13-19(11-12-27-20)28-14-16-7-9-18(23)10-8-16;2-1-4-3;;;/h2*2-15,17,19,22H,16,18,20-21H2,1H3;2-15,17,19,22H,16,18,20-21H2,1H3,(H,32,33);2-13,15H,14H2,1H3,(H,27,28);1,3H;;;/q;;;;;2*+1;-1/p-1/t3*22-;15-;;;;/m0000..../s1
InChIKeyMOJKJGNZVPIRPT-DMYCTHIOSA-M
MW2191.40 g/mol
LogP18.75
Rot. Bonds25

About dipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide

dipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 158068604) has the molecular formula C117H106F13K2N15O9 and a molecular weight of 2191.40 g/mol. Its IUPAC name is dipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Namedipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID158068604
Molecular FormulaC117H106F13K2N15O9
Molecular Weight2191.40 g/mol
Exact Mass2189.74
IUPAC Namedipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@@H](c1ccccc1)N(C(=O)C(F)(F)F)c1cc(N(Cc2ccc(F)cc2)C(=O)N2CCc3ccccc3C2)ccn1.C[C@@H](c1ccccc1)N(C(=O)C(F)(F)F)c1cc(N(Cc2ccc(F)cc2)C(=O)N2CCc3ccccc3C2)ccn1.C[C@@H](c1ccccc1)N(C(=O)C(F)(F)F)c1cc(NCc2ccc(F)cc2)ccn1.C[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)N2CCc3ccccc3C2)ccn1)c1ccccc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/2C32H28F4N4O2.C30H29FN4O.C22H19F4N3O.CH2O3.2K.H/c2*1-22(24-7-3-2-4-8-24)40(30(41)32(34,35)36)29-19-28(15-17-37-29)39(20-23-11-13-27(33)14-12-23)31(42)38-18-16-25-9-5-6-10-26(25)21-38;1-22(24-7-3-2-4-8-24)33-29-19-28(15-17-32-29)35(20-23-11-13-27(31)14-12-23)30(36)34-18-16-25-9-5-6-10-26(25)21-34;1-15(17-5-3-2-4-6-17)29(21(30)22(24,25)26)20-13-19(11-12-27-20)28-14-16-7-9-18(23)10-8-16;2-1-4-3;;;/h2*2-15,17,19,22H,16,18,20-21H2,1H3;2-15,17,19,22H,16,18,20-21H2,1H3,(H,32,33);2-13,15H,14H2,1H3,(H,27,28);1,3H;;;/q;;;;;2*+1;-1/p-1/t3*22-;15-;;;;/m0000..../s1
InChIKeyMOJKJGNZVPIRPT-DMYCTHIOSA-M
XLogP18.75
TPSA256.56 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002191.40
LogP ≤ 518.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of dipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide (CID 158068604) is dipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for dipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for dipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide is C[C@@H](c1ccccc1)N(C(=O)C(F)(F)F)c1cc(N(Cc2ccc(F)cc2)C(=O)N2CCc3ccccc3C2)ccn1.C[C@@H](c1ccccc1)N(C(=O)C(F)(F)F)c1cc(N(Cc2ccc(F)cc2)C(=O)N2CCc3ccccc3C2)ccn1.C[C@@H](c1ccccc1)N(C(=O)C(F)(F)F)c1cc(NCc2ccc(F)cc2)ccn1.C[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)N2CCc3ccccc3C2)ccn1)c1ccccc1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is MOJKJGNZVPIRPT-DMYCTHIOSA-M. The full InChI is InChI=1S/2C32H28F4N4O2.C30H29FN4O.C22H19F4N3O.CH2O3.2K.H/c2*1-22(24-7-3-2-4-8-24)40(30(41)32(34,35)36)29-19-28(15-17-37-29)39(20-23-11-13-27(33)14-12-23)31(42)38-18-16-25-9-5-6-10-26(25)21-38;1-22(24-7-3-2-4-8-24)33-29-19-28(15-17-32-29)35(20-23-11-13-27(31)14-12-23)30(36)34-18-16-25-9-5-6-10-26(25)21-34;1-15(17-5-3-2-4-6-17)29(21(30)22(24,25)26)20-13-19(11-12-27-20)28-14-16-7-9-18(23)10-8-16;2-1-4-3;;;/h2*2-15,17,19,22H,16,18,20-21H2,1H3;2-15,17,19,22H,16,18,20-21H2,1H3,(H,32,33);2-13,15H,14H2,1H3,(H,27,28);1,3H;;;/q;;;;;2*+1;-1/p-1/t3*22-;15-;;;;/m0000..../s1.
What are the key properties of dipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide?
dipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 2191.40 g/mol, XLogP of 18.75, 25 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 158068604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).