N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-sulfonamide

C38H35F3N6O2S — CID 22031638

IUPACN,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C38H35F3N6O2S/c1-44(2)50(48,49)46-24-22-45(23-25-46)35-20-21-42-34-19-18-28(26-32(34)35)33-27-47(43-36(33)38(39,40)41)37(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-21,26-27H,22-25H2,1-2H3
InChIKeyBTBBIIDHWAZZOT-UHFFFAOYSA-N
MW696.80 g/mol
LogP6.89
Rot. Bonds8

About N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-sulfonamide

N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-sulfonamide (PubChem CID 22031638) has the molecular formula C38H35F3N6O2S and a molecular weight of 696.80 g/mol. Its IUPAC name is N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-sulfonamide
PubChem CID22031638
Molecular FormulaC38H35F3N6O2S
Molecular Weight696.80 g/mol
Exact Mass696.25
IUPAC NameN,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C38H35F3N6O2S/c1-44(2)50(48,49)46-24-22-45(23-25-46)35-20-21-42-34-19-18-28(26-32(34)35)33-27-47(43-36(33)38(39,40)41)37(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-21,26-27H,22-25H2,1-2H3
InChIKeyBTBBIIDHWAZZOT-UHFFFAOYSA-N
XLogP6.89
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.80
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-N-[2-(3-methylphenyl)-4-pyridinyl]quinolin-4-amine
CID 164610927
4-(1-Benzyl-3-pyridin-2-yl-1H-pyrazol-4-yl)-quinoline
CID 10361281
3-((3-(6-Methylpyridin-2-yl)-4-(quinolin-6-yl)-1H-pyrazol-1-yl)methyl)benzonitrile
CID 46907108
3-((4-(6-Methylpyridin-2-yl)-3-(quinolin-6-yl)-1H-pyrazol-1-yl)methyl)benzonitrile
CID 46907178
2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylethanethioamide
CID 54580510
3-(3-(6-Methylpyridin-2-yl)-4-(quinolin-6-yl)-1H-pyrazol-1-yl)-N-phenylpropanethioamide
CID 54586385
1-[(1S)-1-(4-fluorophenyl)ethyl]-8-(2-methyl-4-pyridinyl)triazolo[4,5-c]quinoline
CID 137637724
1-[(1R)-1-(4-fluorophenyl)ethyl]-8-(2-methyl-4-pyridinyl)triazolo[4,5-c]quinoline
CID 137641621
1-[(1S)-1-(4-fluorophenyl)ethyl]-8-pyridin-4-yltriazolo[4,5-c]quinoline
CID 137645266
4-(1-Ethyl-5-pyridazin-3-ylpyrazol-3-yl)quinoline
CID 137645667
2-[4-[9-[1-(Difluoromethyl)pyrazol-4-yl]-8-fluoro-2-oxopyrazino[2,3-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
CID 137655398
1-[(4-Fluorophenyl)methyl]-8-(2-methyl-4-pyridinyl)triazolo[4,5-c]quinoline
CID 137655950

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-sulfonamide?
The IUPAC name of N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-sulfonamide (CID 22031638) is N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-sulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-sulfonamide?
The canonical SMILES for N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-sulfonamide is CN(C)S(=O)(=O)N1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1.
What is the InChIKey of N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-sulfonamide?
The InChIKey is BTBBIIDHWAZZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N6O2S/c1-44(2)50(48,49)46-24-22-45(23-25-46)35-20-21-42-34-19-18-28(26-32(34)35)33-27-47(43-36(33)38(39,40)41)37(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-21,26-27H,22-25H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-sulfonamide?
N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-sulfonamide has a molecular weight of 696.80 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-sulfonamide is sourced from PubChem (CID 22031638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).