N,N-dibutyl-1-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

C37H40F3N5O4S — CID 162592248

IUPACN,N-dibutyl-1-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(SC(F)(F)F)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2O)n1
InChIInChI=1S/C37H40F3N5O4S/c1-4-6-18-43(19-7-5-2)36(49)31-20-24(3)45(42-31)32-17-14-28(41-34(47)25-12-15-29(16-13-25)50-37(38,39)40)22-30(32)35(48)44-23-27-11-9-8-10-26(27)21-33(44)46/h8-17,20,22,33,46H,4-7,18-19,21,23H2,1-3H3,(H,41,47)/t33-/m1/s1
InChIKeyRMQQKLNDXQNQKG-MGBGTMOVSA-N
MW707.82 g/mol
LogP7.60
Rot. Bonds12

About N,N-dibutyl-1-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 162592248) has the molecular formula C37H40F3N5O4S and a molecular weight of 707.82 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID162592248
Molecular FormulaC37H40F3N5O4S
Molecular Weight707.82 g/mol
Exact Mass707.28
IUPAC NameN,N-dibutyl-1-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(SC(F)(F)F)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2O)n1
InChIInChI=1S/C37H40F3N5O4S/c1-4-6-18-43(19-7-5-2)36(49)31-20-24(3)45(42-31)32-17-14-28(41-34(47)25-12-15-29(16-13-25)50-37(38,39)40)22-30(32)35(48)44-23-27-11-9-8-10-26(27)21-33(44)46/h8-17,20,22,33,46H,4-7,18-19,21,23H2,1-3H3,(H,41,47)/t33-/m1/s1
InChIKeyRMQQKLNDXQNQKG-MGBGTMOVSA-N
XLogP7.60
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.82
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N,N-dibutyl-1-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]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-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 162592248) is N,N-dibutyl-1-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(SC(F)(F)F)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2O)n1.
What is the InChIKey of N,N-dibutyl-1-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is RMQQKLNDXQNQKG-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H40F3N5O4S/c1-4-6-18-43(19-7-5-2)36(49)31-20-24(3)45(42-31)32-17-14-28(41-34(47)25-12-15-29(16-13-25)50-37(38,39)40)22-30(32)35(48)44-23-27-11-9-8-10-26(27)21-33(44)46/h8-17,20,22,33,46H,4-7,18-19,21,23H2,1-3H3,(H,41,47)/t33-/m1/s1.
What are the key properties of N,N-dibutyl-1-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 707.82 g/mol, XLogP of 7.60, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162592248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).