N-[(1R,2S)-1,2-dihydroxy-2-[6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]ethyl]formamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide

C91H83F12N21O8 — CID 157458767

About N-[(1R,2S)-1,2-dihydroxy-2-[6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]ethyl]formamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide

N-[(1R,2S)-1,2-dihydroxy-2-[6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]ethyl]formamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide (PubChem CID 157458767) has the molecular formula C91H83F12N21O8 and a molecular weight of 1826.78 g/mol. Its IUPAC name is N-[(1R,2S)-1,2-dihydroxy-2-[6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]ethyl]formamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1,2-dihydroxy-2-[6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]ethyl]formamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide
• PubChem CID: 157458767
• Molecular Formula: C91H83F12N21O8
• Molecular Weight: 1826.78 g/mol
• Exact Mass: 1825.65
• IUPAC Name: N-[(1R,2S)-1,2-dihydroxy-2-[6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]ethyl]formamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide
• SMILES: C[C@@H](NC=O)Nc1cc(C(N)=O)nc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cn3)C2)n1.C[C@@H](NC=O)Nc1cc(C(N)=O)nc(N2CCc3c(cccc3-c3ncccc3C(F)(F)F)C2)n1.NC(=O)c1cccc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cn3)C2)n1.O=CN[C@H](O)[C@@H](O)c1cccc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cc3)C2)n1
• InChI: InChI=1S/C24H22F3N3O3.2C23H22F3N7O2.C21H17F3N4O/c25-24(26,27)17-9-7-15(8-10-17)18-4-1-3-16-13-30(12-11-19(16)18)21-6-2-5-20(29-21)22(32)23(33)28-14-31;1-13(29-12-34)30-19-10-18(21(27)35)31-22(32-19)33-9-7-15-14(11-33)4-2-5-16(15)20-17(23(24,25)26)6-3-8-28-20;1-13(29-12-34)30-20-9-19(21(27)35)31-22(32-20)33-8-7-16-14(11-33)3-2-4-17(16)18-6-5-15(10-28-18)23(24,25)26;22-21(23,24)14-7-8-17(26-11-14)16-4-1-3-13-12-28(10-9-15(13)16)19-6-2-5-18(27-19)20(25)29/h1-10,14,22-23,32-33H,11-13H2,(H,28,31);2-6,8,10,12-13H,7,9,11H2,1H3,(H2,27,35)(H,29,34)(H,30,31,32);2-6,9-10,12-13H,7-8,11H2,1H3,(H2,27,35)(H,29,34)(H,30,31,32);1-8,11H,9-10,12H2,(H2,25,29)/t22-,23+;2*13-;/m000./s1
• InChIKey: BTRDYLLWHQNMRK-VCQIOZGQSA-N
• XLogP: 12.70
• TPSA: 410.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1826.78
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1,2-dihydroxy-2-[6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]ethyl]formamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide?

The IUPAC name of N-[(1R,2S)-1,2-dihydroxy-2-[6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]ethyl]formamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide (CID 157458767) is N-[(1R,2S)-1,2-dihydroxy-2-[6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]ethyl]formamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1R,2S)-1,2-dihydroxy-2-[6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]ethyl]formamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[(1R,2S)-1,2-dihydroxy-2-[6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]ethyl]formamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide is C[C@@H](NC=O)Nc1cc(C(N)=O)nc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cn3)C2)n1.C[C@@H](NC=O)Nc1cc(C(N)=O)nc(N2CCc3c(cccc3-c3ncccc3C(F)(F)F)C2)n1.NC(=O)c1cccc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cn3)C2)n1.O=CN[C@H](O)[C@@H](O)c1cccc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cc3)C2)n1.

What is the InChIKey of N-[(1R,2S)-1,2-dihydroxy-2-[6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]ethyl]formamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide?

The InChIKey is BTRDYLLWHQNMRK-VCQIOZGQSA-N. The full InChI is InChI=1S/C24H22F3N3O3.2C23H22F3N7O2.C21H17F3N4O/c25-24(26,27)17-9-7-15(8-10-17)18-4-1-3-16-13-30(12-11-19(16)18)21-6-2-5-20(29-21)22(32)23(33)28-14-31;1-13(29-12-34)30-19-10-18(21(27)35)31-22(32-19)33-9-7-15-14(11-33)4-2-5-16(15)20-17(23(24,25)26)6-3-8-28-20;1-13(29-12-34)30-20-9-19(21(27)35)31-22(32-20)33-8-7-16-14(11-33)3-2-4-17(16)18-6-5-15(10-28-18)23(24,25)26;22-21(23,24)14-7-8-17(26-11-14)16-4-1-3-13-12-28(10-9-15(13)16)19-6-2-5-18(27-19)20(25)29/h1-10,14,22-23,32-33H,11-13H2,(H,28,31);2-6,8,10,12-13H,7,9,11H2,1H3,(H2,27,35)(H,29,34)(H,30,31,32);2-6,9-10,12-13H,7-8,11H2,1H3,(H2,27,35)(H,29,34)(H,30,31,32);1-8,11H,9-10,12H2,(H2,25,29)/t22-,23+;2*13-;/m000./s1.

What are the key properties of N-[(1R,2S)-1,2-dihydroxy-2-[6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]ethyl]formamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide?

N-[(1R,2S)-1,2-dihydroxy-2-[6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]ethyl]formamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide has a molecular weight of 1826.78 g/mol, XLogP of 12.70, 23 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1,2-dihydroxy-2-[6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]ethyl]formamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;6-[5-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 157458767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).