1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2,6-dichlorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide

C119H135Cl2F3N18O13 — CID 161219664

About 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2,6-dichlorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide

1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2,6-dichlorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 161219664) has the molecular formula C119H135Cl2F3N18O13 and a molecular weight of 2153.40 g/mol. Its IUPAC name is 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2,6-dichlorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2,6-dichlorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 161219664
• Molecular Formula: C119H135Cl2F3N18O13
• Molecular Weight: 2153.40 g/mol
• Exact Mass: 2150.98
• IUPAC Name: 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2,6-dichlorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3c(Cl)cccc3Cl)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccccc3Cc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccccc3OC(F)(F)F)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C44H50N6O4.C38H43F3N6O5.C37H42Cl2N6O4/c1-4-6-23-48(24-7-5-2)43(53)40-25-31(3)50(47-40)41-22-21-36(28-38(41)42(52)49-29-35-19-12-11-17-33(35)27-37(49)30-51)45-44(54)46-39-20-14-13-18-34(39)26-32-15-9-8-10-16-32;1-4-6-18-45(19-7-5-2)36(50)32-20-25(3)47(44-32)33-17-16-28(42-37(51)43-31-14-10-11-15-34(31)52-38(39,40)41)22-30(33)35(49)46-23-27-13-9-8-12-26(27)21-29(46)24-48;1-4-6-17-43(18-7-5-2)36(48)32-19-24(3)45(42-32)33-16-15-27(40-37(49)41-34-30(38)13-10-14-31(34)39)21-29(33)35(47)44-22-26-12-9-8-11-25(26)20-28(44)23-46/h8-22,25,28,37,51H,4-7,23-24,26-27,29-30H2,1-3H3,(H2,45,46,54);8-17,20,22,29,48H,4-7,18-19,21,23-24H2,1-3H3,(H2,42,43,51);8-16,19,21,28,46H,4-7,17-18,20,22-23H2,1-3H3,(H2,40,41,49)/t37-;29-;28-/m000/s1
• InChIKey: UXILOSQRURTYMN-GWERGAGQSA-N
• XLogP: 23.08
• TPSA: 368.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2153.40
LogP ≤ 5	23.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2,6-dichlorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2,6-dichlorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (CID 161219664) is 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2,6-dichlorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2,6-dichlorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2,6-dichlorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3c(Cl)cccc3Cl)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccccc3Cc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccccc3OC(F)(F)F)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2,6-dichlorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is UXILOSQRURTYMN-GWERGAGQSA-N. The full InChI is InChI=1S/C44H50N6O4.C38H43F3N6O5.C37H42Cl2N6O4/c1-4-6-23-48(24-7-5-2)43(53)40-25-31(3)50(47-40)41-22-21-36(28-38(41)42(52)49-29-35-19-12-11-17-33(35)27-37(49)30-51)45-44(54)46-39-20-14-13-18-34(39)26-32-15-9-8-10-16-32;1-4-6-18-45(19-7-5-2)36(50)32-20-25(3)47(44-32)33-17-16-28(42-37(51)43-31-14-10-11-15-34(31)52-38(39,40)41)22-30(33)35(49)46-23-27-13-9-8-12-26(27)21-29(46)24-48;1-4-6-17-43(18-7-5-2)36(48)32-19-24(3)45(42-32)33-16-15-27(40-37(49)41-34-30(38)13-10-14-31(34)39)21-29(33)35(47)44-22-26-12-9-8-11-25(26)20-28(44)23-46/h8-22,25,28,37,51H,4-7,23-24,26-27,29-30H2,1-3H3,(H2,45,46,54);8-17,20,22,29,48H,4-7,18-19,21,23-24H2,1-3H3,(H2,42,43,51);8-16,19,21,28,46H,4-7,17-18,20,22-23H2,1-3H3,(H2,40,41,49)/t37-;29-;28-/m000/s1.

What are the key properties of 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2,6-dichlorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?

1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2,6-dichlorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2153.40 g/mol, XLogP of 23.08, 39 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-benzylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(2,6-dichlorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 161219664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).