N,N-dibutyl-1-[4-[3-(4-chlorophenyl)sulfonylbutanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-[(4-fluorophenyl)methyl]benzoyl]amino]-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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

C128H145ClFN15O15S — CID 160998272

About N,N-dibutyl-1-[4-[3-(4-chlorophenyl)sulfonylbutanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-[(4-fluorophenyl)methyl]benzoyl]amino]-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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[3-(4-chlorophenyl)sulfonylbutanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-[(4-fluorophenyl)methyl]benzoyl]amino]-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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 160998272) has the molecular formula C128H145ClFN15O15S and a molecular weight of 2220.18 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[3-(4-chlorophenyl)sulfonylbutanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-[(4-fluorophenyl)methyl]benzoyl]amino]-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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[3-(4-chlorophenyl)sulfonylbutanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-[(4-fluorophenyl)methyl]benzoyl]amino]-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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 160998272
• Molecular Formula: C128H145ClFN15O15S
• Molecular Weight: 2220.18 g/mol
• Exact Mass: 2218.04
• IUPAC Name: N,N-dibutyl-1-[4-[3-(4-chlorophenyl)sulfonylbutanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-[(4-fluorophenyl)methyl]benzoyl]amino]-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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CC(C)S(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(Cc4ccc(F)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3COc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C44H48FN5O4.C44H49N5O5.C40H48ClN5O6S/c1-4-6-22-48(23-7-5-2)44(54)40-24-30(3)50(47-40)41-21-20-37(27-39(41)43(53)49-28-35-11-9-8-10-34(35)26-38(49)29-51)46-42(52)33-16-12-31(13-17-33)25-32-14-18-36(45)19-15-32;1-4-6-23-47(24-7-5-2)44(53)40-25-31(3)49(46-40)41-22-21-35(27-39(41)43(52)48-28-33-16-12-11-15-32(33)26-36(48)29-50)45-42(51)38-20-14-13-17-34(38)30-54-37-18-9-8-10-19-37;1-5-7-19-44(20-8-6-2)40(50)36-21-27(3)46(43-36)37-18-15-32(42-38(48)22-28(4)53(51,52)34-16-13-31(41)14-17-34)24-35(37)39(49)45-25-30-12-10-9-11-29(30)23-33(45)26-47/h8-21,24,27,38,51H,4-7,22-23,25-26,28-29H2,1-3H3,(H,46,52);8-22,25,27,36,50H,4-7,23-24,26,28-30H2,1-3H3,(H,45,51);9-18,21,24,28,33,47H,5-8,19-20,22-23,25-26H2,1-4H3,(H,42,48)/t38-;36-;28?,33-/m000/s1
• InChIKey: TVNMEPBUSCQRKE-MXMMQLILSA-N
• XLogP: 22.01
• TPSA: 366.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2220.18
LogP ≤ 5	22.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[3-(4-chlorophenyl)sulfonylbutanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-[(4-fluorophenyl)methyl]benzoyl]amino]-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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[4-[3-(4-chlorophenyl)sulfonylbutanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-[(4-fluorophenyl)methyl]benzoyl]amino]-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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 160998272) is N,N-dibutyl-1-[4-[3-(4-chlorophenyl)sulfonylbutanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-[(4-fluorophenyl)methyl]benzoyl]amino]-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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[4-[3-(4-chlorophenyl)sulfonylbutanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-[(4-fluorophenyl)methyl]benzoyl]amino]-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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-[3-(4-chlorophenyl)sulfonylbutanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-[(4-fluorophenyl)methyl]benzoyl]amino]-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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CC(C)S(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(Cc4ccc(F)cc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccccc3COc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of N,N-dibutyl-1-[4-[3-(4-chlorophenyl)sulfonylbutanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-[(4-fluorophenyl)methyl]benzoyl]amino]-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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is TVNMEPBUSCQRKE-MXMMQLILSA-N. The full InChI is InChI=1S/C44H48FN5O4.C44H49N5O5.C40H48ClN5O6S/c1-4-6-22-48(23-7-5-2)44(54)40-24-30(3)50(47-40)41-21-20-37(27-39(41)43(53)49-28-35-11-9-8-10-34(35)26-38(49)29-51)46-42(52)33-16-12-31(13-17-33)25-32-14-18-36(45)19-15-32;1-4-6-23-47(24-7-5-2)44(53)40-25-31(3)49(46-40)41-22-21-35(27-39(41)43(52)48-28-33-16-12-11-15-32(33)26-36(48)29-50)45-42(51)38-20-14-13-17-34(38)30-54-37-18-9-8-10-19-37;1-5-7-19-44(20-8-6-2)40(50)36-21-27(3)46(43-36)37-18-15-32(42-38(48)22-28(4)53(51,52)34-16-13-31(41)14-17-34)24-35(37)39(49)45-25-30-12-10-9-11-29(30)23-33(45)26-47/h8-21,24,27,38,51H,4-7,22-23,25-26,28-29H2,1-3H3,(H,46,52);8-22,25,27,36,50H,4-7,23-24,26,28-30H2,1-3H3,(H,45,51);9-18,21,24,28,33,47H,5-8,19-20,22-23,25-26H2,1-4H3,(H,42,48)/t38-;36-;28?,33-/m000/s1.

What are the key properties of N,N-dibutyl-1-[4-[3-(4-chlorophenyl)sulfonylbutanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-[(4-fluorophenyl)methyl]benzoyl]amino]-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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[4-[3-(4-chlorophenyl)sulfonylbutanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-[(4-fluorophenyl)methyl]benzoyl]amino]-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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2220.18 g/mol, XLogP of 22.01, 44 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[3-(4-chlorophenyl)sulfonylbutanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[4-[(4-fluorophenyl)methyl]benzoyl]amino]-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-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 160998272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).