6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine

C26H21Cl2F3N4O2S — CID 121471695

IUPAC6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine
SMILESO=S(=O)(N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)C1)C(F)(F)F
InChIInChI=1S/C26H21Cl2F3N4O2S/c27-19-6-1-16(2-7-19)25(17-3-8-20(28)9-4-17)18-5-10-23-22(13-18)24(14-32-34-23)33-21-11-12-35(15-21)38(36,37)26(29,30)31/h1-10,13-14,21,25H,11-12,15H2,(H,33,34)
InChIKeyFYTJXKRFFRMHSP-UHFFFAOYSA-N
MW581.45 g/mol
LogP6.45
Rot. Bonds6

About 6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine

6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine (PubChem CID 121471695) has the molecular formula C26H21Cl2F3N4O2S and a molecular weight of 581.45 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine
PubChem CID121471695
Molecular FormulaC26H21Cl2F3N4O2S
Molecular Weight581.45 g/mol
Exact Mass580.07
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine
SMILESO=S(=O)(N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)C1)C(F)(F)F
InChIInChI=1S/C26H21Cl2F3N4O2S/c27-19-6-1-16(2-7-19)25(17-3-8-20(28)9-4-17)18-5-10-23-22(13-18)24(14-32-34-23)33-21-11-12-35(15-21)38(36,37)26(29,30)31/h1-10,13-14,21,25H,11-12,15H2,(H,33,34)
InChIKeyFYTJXKRFFRMHSP-UHFFFAOYSA-N
XLogP6.45
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.45
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine (CID 121471695) is 6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine is O=S(=O)(N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)C1)C(F)(F)F.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine?
The InChIKey is FYTJXKRFFRMHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F3N4O2S/c27-19-6-1-16(2-7-19)25(17-3-8-20(28)9-4-17)18-5-10-23-22(13-18)24(14-32-34-23)33-21-11-12-35(15-21)38(36,37)26(29,30)31/h1-10,13-14,21,25H,11-12,15H2,(H,33,34).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine has a molecular weight of 581.45 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]cinnolin-4-amine is sourced from PubChem (CID 121471695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).