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

C22H24FN5O4S — CID 68704038

IUPAC5-N-[(2-amino-5-fluoro-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)Cc3cc(N)ncc3F)c2C)c1
InChIInChI=1S/C22H24FN5O4S/c1-11-5-12(2)7-15(6-11)33(31,32)20-13(3)18(27-19(20)21(25)29)22(30)28(4)10-14-8-17(24)26-9-16(14)23/h5-9,27H,10H2,1-4H3,(H2,24,26)(H2,25,29)
InChIKeyGPDADBHVPHBKFN-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.26
Rot. Bonds6

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

5-N-[(2-amino-5-fluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide (PubChem CID 68704038) has the molecular formula C22H24FN5O4S and a molecular weight of 473.53 g/mol. Its IUPAC name is 5-N-[(2-amino-5-fluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[(2-amino-5-fluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
PubChem CID68704038
Molecular FormulaC22H24FN5O4S
Molecular Weight473.53 g/mol
Exact Mass473.15
IUPAC Name5-N-[(2-amino-5-fluoro-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)Cc3cc(N)ncc3F)c2C)c1
InChIInChI=1S/C22H24FN5O4S/c1-11-5-12(2)7-15(6-11)33(31,32)20-13(3)18(27-19(20)21(25)29)22(30)28(4)10-14-8-17(24)26-9-16(14)23/h5-9,27H,10H2,1-4H3,(H2,24,26)(H2,25,29)
InChIKeyGPDADBHVPHBKFN-UHFFFAOYSA-N
XLogP2.26
TPSA152.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(2-amino-5-fluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 5-N-[(2-amino-5-fluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide (CID 68704038) is 5-N-[(2-amino-5-fluoro-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-[(2-amino-5-fluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 5-N-[(2-amino-5-fluoro-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)Cc3cc(N)ncc3F)c2C)c1.
What is the InChIKey of 5-N-[(2-amino-5-fluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is GPDADBHVPHBKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4S/c1-11-5-12(2)7-15(6-11)33(31,32)20-13(3)18(27-19(20)21(25)29)22(30)28(4)10-14-8-17(24)26-9-16(14)23/h5-9,27H,10H2,1-4H3,(H2,24,26)(H2,25,29).
What are the key properties of 5-N-[(2-amino-5-fluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
5-N-[(2-amino-5-fluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 473.53 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(2-amino-5-fluoro-4-pyridinyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 68704038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).