5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide

C22H22F2N4O4S — CID 68699716

IUPAC5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(N)=O)[nH]c(C(=O)N(C)Cc3c(F)cncc3F)c2C)c1
InChIInChI=1S/C22H22F2N4O4S/c1-11-5-12(2)7-14(6-11)33(31,32)20-13(3)18(27-19(20)21(25)29)22(30)28(4)10-15-16(23)8-26-9-17(15)24/h5-9,27H,10H2,1-4H3,(H2,25,29)
InChIKeyCLNNSTSUMVPLTL-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.82
Rot. Bonds6

About 5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide

5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide (PubChem CID 68699716) has the molecular formula C22H22F2N4O4S and a molecular weight of 476.51 g/mol. Its IUPAC name is 5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
PubChem CID68699716
Molecular FormulaC22H22F2N4O4S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(N)=O)[nH]c(C(=O)N(C)Cc3c(F)cncc3F)c2C)c1
InChIInChI=1S/C22H22F2N4O4S/c1-11-5-12(2)7-14(6-11)33(31,32)20-13(3)18(27-19(20)21(25)29)22(30)28(4)10-15-16(23)8-26-9-17(15)24/h5-9,27H,10H2,1-4H3,(H2,25,29)
InChIKeyCLNNSTSUMVPLTL-UHFFFAOYSA-N
XLogP2.82
TPSA126.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide 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 5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide (CID 68699716) is 5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(N)=O)[nH]c(C(=O)N(C)Cc3c(F)cncc3F)c2C)c1.
What is the InChIKey of 5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is CLNNSTSUMVPLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4S/c1-11-5-12(2)7-14(6-11)33(31,32)20-13(3)18(27-19(20)21(25)29)22(30)28(4)10-15-16(23)8-26-9-17(15)24/h5-9,27H,10H2,1-4H3,(H2,25,29).
What are the key properties of 5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 476.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3,5-difluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 68699716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).