N,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C114H135ClF2N18O14 — CID 159768579

IUPACN,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccc(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3cccc(Cl)c3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H48N6O6.C38H45ClN6O4.C37H42F2N6O4/c1-6-8-18-43(19-9-7-2)38(48)33-20-26(3)45(42-33)34-16-14-29(40-39(49)41-30-15-17-35(50-4)36(23-30)51-5)22-32(34)37(47)44-24-28-13-11-10-12-27(28)21-31(44)25-46;1-5-7-18-43(19-8-6-2)37(48)34-20-25(3)45(42-34)35-17-16-29(40-38(49)41-33-15-11-14-32(39)26(33)4)22-31(35)36(47)44-23-28-13-10-9-12-27(28)21-30(44)24-46;1-4-6-14-43(15-7-5-2)36(48)33-16-24(3)45(42-33)34-13-12-29(40-37(49)41-30-19-27(38)18-28(39)20-30)21-32(34)35(47)44-22-26-11-9-8-10-25(26)17-31(44)23-46/h10-17,20,22-23,31,46H,6-9,18-19,21,24-25H2,1-5H3,(H2,40,41,49);9-17,20,22,30,46H,5-8,18-19,21,23-24H2,1-4H3,(H2,40,41,49);8-13,16,18-21,31,46H,4-7,14-15,17,22-23H2,1-3H3,(H2,40,41,49)/t31-;30-;31-/m000/s1
InChIKeyNFVAGCJQNYZKBV-ZCSDRTTESA-N
MW2054.89 g/mol
LogP20.54
Rot. Bonds38

About N,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159768579) has the molecular formula C114H135ClF2N18O14 and a molecular weight of 2054.89 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID159768579
Molecular FormulaC114H135ClF2N18O14
Molecular Weight2054.89 g/mol
Exact Mass2053.01
IUPAC NameN,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccc(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3cccc(Cl)c3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H48N6O6.C38H45ClN6O4.C37H42F2N6O4/c1-6-8-18-43(19-9-7-2)38(48)33-20-26(3)45(42-33)34-16-14-29(40-39(49)41-30-15-17-35(50-4)36(23-30)51-5)22-32(34)37(47)44-24-28-13-11-10-12-27(28)21-31(44)25-46;1-5-7-18-43(19-8-6-2)37(48)34-20-25(3)45(42-34)35-17-16-29(40-38(49)41-33-15-11-14-32(39)26(33)4)22-31(35)36(47)44-23-28-13-10-9-12-27(28)21-30(44)24-46;1-4-6-14-43(15-7-5-2)36(48)33-16-24(3)45(42-33)34-13-12-29(40-37(49)41-30-19-27(38)18-28(39)20-30)21-32(34)35(47)44-22-26-11-9-8-10-25(26)17-31(44)23-46/h10-17,20,22-23,31,46H,6-9,18-19,21,24-25H2,1-5H3,(H2,40,41,49);9-17,20,22,30,46H,5-8,18-19,21,23-24H2,1-4H3,(H2,40,41,49);8-13,16,18-21,31,46H,4-7,14-15,17,22-23H2,1-3H3,(H2,40,41,49)/t31-;30-;31-/m000/s1
InChIKeyNFVAGCJQNYZKBV-ZCSDRTTESA-N
XLogP20.54
TPSA377.86 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002054.89
LogP ≤ 520.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Analyze N,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 159768579) is N,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccc(OC)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3cccc(Cl)c3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is NFVAGCJQNYZKBV-ZCSDRTTESA-N. The full InChI is InChI=1S/C39H48N6O6.C38H45ClN6O4.C37H42F2N6O4/c1-6-8-18-43(19-9-7-2)38(48)33-20-26(3)45(42-33)34-16-14-29(40-39(49)41-30-15-17-35(50-4)36(23-30)51-5)22-32(34)37(47)44-24-28-13-11-10-12-27(28)21-31(44)25-46;1-5-7-18-43(19-8-6-2)37(48)34-20-25(3)45(42-34)35-17-16-29(40-38(49)41-33-15-11-14-32(39)26(33)4)22-31(35)36(47)44-23-28-13-10-9-12-27(28)21-30(44)24-46;1-4-6-14-43(15-7-5-2)36(48)33-16-24(3)45(42-33)34-13-12-29(40-37(49)41-30-19-27(38)18-28(39)20-30)21-32(34)35(47)44-22-26-11-9-8-10-25(26)17-31(44)23-46/h10-17,20,22-23,31,46H,6-9,18-19,21,24-25H2,1-5H3,(H2,40,41,49);9-17,20,22,30,46H,5-8,18-19,21,23-24H2,1-4H3,(H2,40,41,49);8-13,16,18-21,31,46H,4-7,14-15,17,22-23H2,1-3H3,(H2,40,41,49)/t31-;30-;31-/m000/s1.
What are the key properties of N,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2054.89 g/mol, XLogP of 20.54, 38 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[(3-chloro-2-methylphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[(3,4-dimethoxyphenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159768579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).