N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
C119H139F3N18O14 — CID 159527621
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3Oc4ccccc4C3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCc3cn4cccnc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(OC)c(C(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C40H46F3N5O5.C40H47N5O5.C39H46N8O4/c1-5-7-17-46(18-8-6-2)39(52)34-19-26(3)48(45-34)35-15-14-30(44-37(50)21-27-13-16-36(53-4)33(20-27)40(41,42)43)23-32(35)38(51)47-24-29-12-10-9-11-28(29)22-31(47)25-49;1-5-7-19-43(20-8-6-2)40(49)34-21-26(3)45(42-34)35-18-17-30(41-38(47)37-27(4)32-15-11-12-16-36(32)50-37)23-33(35)39(48)44-24-29-14-10-9-13-28(29)22-31(44)25-46;1-4-6-18-44(19-7-5-2)38(51)34-21-27(3)47(43-34)35-15-13-30(41-36(49)16-14-31-25-45-20-10-17-40-39(45)42-31)23-33(35)37(50)46-24-29-12-9-8-11-28(29)22-32(46)26-48/h9-16,19-20,23,31,49H,5-8,17-18,21-22,24-25H2,1-4H3,(H,44,50);9-18,21,23,27,31,37,46H,5-8,19-20,22,24-25H2,1-4H3,(H,41,47);8-13,15,17,20-21,23,25,32,48H,4-7,14,16,18-19,22,24,26H2,1-3H3,(H,41,49)/t31-;27?,31-,37?;32-/m000/s1
InChIKeyMCOTVPPPZVFMAI-DRNRYQPESA-N
MW2102.53 g/mol
LogP18.67
Rot. Bonds40
About N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159527621) has the molecular formula C119H139F3N18O14 and a molecular weight of 2102.53 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide |
|---|---|
| PubChem CID | 159527621 |
| Molecular Formula | C119H139F3N18O14 |
| Molecular Weight | 2102.53 g/mol |
| Exact Mass | 2101.07 |
| IUPAC Name | N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide |
| SMILES | CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3Oc4ccccc4C3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCc3cn4cccnc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(OC)c(C(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1 |
| InChI | InChI=1S/C40H46F3N5O5.C40H47N5O5.C39H46N8O4/c1-5-7-17-46(18-8-6-2)39(52)34-19-26(3)48(45-34)35-15-14-30(44-37(50)21-27-13-16-36(53-4)33(20-27)40(41,42)43)23-32(35)38(51)47-24-29-12-10-9-11-28(29)22-31(47)25-49;1-5-7-19-43(20-8-6-2)40(49)34-21-26(3)45(42-34)35-18-17-30(41-38(47)37-27(4)32-15-11-12-16-36(32)50-37)23-33(35)39(48)44-24-29-14-10-9-13-28(29)22-31(44)25-46;1-4-6-18-44(19-7-5-2)38(51)34-21-27(3)47(43-34)35-15-13-30(41-36(49)16-14-31-25-45-20-10-17-40-39(45)42-31)23-33(35)37(50)46-24-29-12-9-8-11-28(29)22-32(46)26-48/h9-16,19-20,23,31,49H,5-8,17-18,21-22,24-25H2,1-4H3,(H,44,50);9-18,21,23,27,31,37,46H,5-8,19-20,22,24-25H2,1-4H3,(H,41,47);8-13,15,17,20-21,23,25,32,48H,4-7,14,16,18-19,22,24,26H2,1-3H3,(H,41,49)/t31-;27?,31-,37?;32-/m000/s1 |
| InChIKey | MCOTVPPPZVFMAI-DRNRYQPESA-N |
| XLogP | 18.67 |
| TPSA | 371.96 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 154 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2102.53 |
| LogP ≤ 5 | 18.67 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 159527621) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3Oc4ccccc4C3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCc3cn4cccnc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(OC)c(C(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is MCOTVPPPZVFMAI-DRNRYQPESA-N. The full InChI is InChI=1S/C40H46F3N5O5.C40H47N5O5.C39H46N8O4/c1-5-7-17-46(18-8-6-2)39(52)34-19-26(3)48(45-34)35-15-14-30(44-37(50)21-27-13-16-36(53-4)33(20-27)40(41,42)43)23-32(35)38(51)47-24-29-12-10-9-11-28(29)22-31(47)25-49;1-5-7-19-43(20-8-6-2)40(49)34-21-26(3)45(42-34)35-18-17-30(41-38(47)37-27(4)32-15-11-12-16-36(32)50-37)23-33(35)39(48)44-24-29-14-10-9-13-28(29)22-31(44)25-46;1-4-6-18-44(19-7-5-2)38(51)34-21-27(3)47(43-34)35-15-13-30(41-36(49)16-14-31-25-45-20-10-17-40-39(45)42-31)23-33(35)37(50)46-24-29-12-9-8-11-28(29)22-32(46)26-48/h9-16,19-20,23,31,49H,5-8,17-18,21-22,24-25H2,1-4H3,(H,44,50);9-18,21,23,27,31,37,46H,5-8,19-20,22,24-25H2,1-4H3,(H,41,47);8-13,15,17,20-21,23,25,32,48H,4-7,14,16,18-19,22,24,26H2,1-3H3,(H,41,49)/t31-;27?,31-,37?;32-/m000/s1.
What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2102.53 g/mol, XLogP of 18.67, 40 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-imidazo[1,2-a]pyrimidin-2-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159527621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159527621 — identifiers, structure, computed properties (public domain)
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