4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide

C28H26ClFN4O3S — CID 59764538

IUPAC4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(Nc3cc(Nc4ccccc4S(=O)(=O)C(C)C)c(Cl)cn3)c(F)c2)cc1
InChIInChI=1S/C28H26ClFN4O3S/c1-17(2)38(36,37)26-7-5-4-6-24(26)33-25-15-27(32-16-21(25)29)34-23-13-12-20(14-22(23)30)18-8-10-19(11-9-18)28(35)31-3/h4-17H,1-3H3,(H,31,35)(H2,32,33,34)
InChIKeyXMNMCDDWMCRTEC-UHFFFAOYSA-N
MW553.06 g/mol
LogP6.57
Rot. Bonds8

About 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide

4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide (PubChem CID 59764538) has the molecular formula C28H26ClFN4O3S and a molecular weight of 553.06 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide
PubChem CID59764538
Molecular FormulaC28H26ClFN4O3S
Molecular Weight553.06 g/mol
Exact Mass552.14
IUPAC Name4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(Nc3cc(Nc4ccccc4S(=O)(=O)C(C)C)c(Cl)cn3)c(F)c2)cc1
InChIInChI=1S/C28H26ClFN4O3S/c1-17(2)38(36,37)26-7-5-4-6-24(26)33-25-15-27(32-16-21(25)29)34-23-13-12-20(14-22(23)30)18-8-10-19(11-9-18)28(35)31-3/h4-17H,1-3H3,(H,31,35)(H2,32,33,34)
InChIKeyXMNMCDDWMCRTEC-UHFFFAOYSA-N
XLogP6.57
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.06
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide (CID 59764538) is 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(Nc3cc(Nc4ccccc4S(=O)(=O)C(C)C)c(Cl)cn3)c(F)c2)cc1.
What is the InChIKey of 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide?
The InChIKey is XMNMCDDWMCRTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O3S/c1-17(2)38(36,37)26-7-5-4-6-24(26)33-25-15-27(32-16-21(25)29)34-23-13-12-20(14-22(23)30)18-8-10-19(11-9-18)28(35)31-3/h4-17H,1-3H3,(H,31,35)(H2,32,33,34).
What are the key properties of 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide?
4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide has a molecular weight of 553.06 g/mol, XLogP of 6.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)-2-pyridinyl]amino]-3-fluorophenyl]-N-methylbenzamide is sourced from PubChem (CID 59764538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).