N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide

C24H18ClF3N4O2S — CID 176708553

IUPACN-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide
SMILESCSNc1cc(Cl)cc(NC(=O)c2c[nH]c(-c3ncc(F)cc3OCc3cc(F)cc(F)c3)c2)c1
InChIInChI=1S/C24H18ClF3N4O2S/c1-35-32-20-6-15(25)5-19(9-20)31-24(33)14-4-21(29-10-14)23-22(8-18(28)11-30-23)34-12-13-2-16(26)7-17(27)3-13/h2-11,29,32H,12H2,1H3,(H,31,33)
InChIKeyWPQYVVLISQAGDE-UHFFFAOYSA-N
MW518.95 g/mol
LogP6.67
Rot. Bonds8

About N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide

N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide (PubChem CID 176708553) has the molecular formula C24H18ClF3N4O2S and a molecular weight of 518.95 g/mol. Its IUPAC name is N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide
PubChem CID176708553
Molecular FormulaC24H18ClF3N4O2S
Molecular Weight518.95 g/mol
Exact Mass518.08
IUPAC NameN-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide
SMILESCSNc1cc(Cl)cc(NC(=O)c2c[nH]c(-c3ncc(F)cc3OCc3cc(F)cc(F)c3)c2)c1
InChIInChI=1S/C24H18ClF3N4O2S/c1-35-32-20-6-15(25)5-19(9-20)31-24(33)14-4-21(29-10-14)23-22(8-18(28)11-30-23)34-12-13-2-16(26)7-17(27)3-13/h2-11,29,32H,12H2,1H3,(H,31,33)
InChIKeyWPQYVVLISQAGDE-UHFFFAOYSA-N
XLogP6.67
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.95
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide
CID 176708484
N-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 176708472
N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide
CID 176708517
N-[3-chloro-5-(methanesulfonamido)phenyl]-5-[5-fluoro-3-(pyrimidin-5-ylmethoxy)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
CID 170116997
5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid
CID 176708563
N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-phenyl-1H-imidazole-2-carboxamide
CID 169144936
N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-fluoro-3-[1-[(5-fluoro-3-pyridinyl)oxy]ethyl]-2-pyridinyl]-5-methylthiophene-2-carboxamide;ethane
CID 176708542
N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide
CID 169144935
6-[(3-chloro-5-fluorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 107370115
N-[3-chloro-5-(ethylsulfonylamino)phenyl]-4-(3-chloro-5-fluoro-2-pyridinyl)-5-methylthiophene-2-carboxamide
CID 169144570
N-(3-chloro-5-fluorophenyl)-3-hydroxybenzamide
CID 107366818
N-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]pyridine-4-carboxamide
CID 156755436

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide (CID 176708553) is N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide is CSNc1cc(Cl)cc(NC(=O)c2c[nH]c(-c3ncc(F)cc3OCc3cc(F)cc(F)c3)c2)c1.
What is the InChIKey of N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide?
The InChIKey is WPQYVVLISQAGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O2S/c1-35-32-20-6-15(25)5-19(9-20)31-24(33)14-4-21(29-10-14)23-22(8-18(28)11-30-23)34-12-13-2-16(26)7-17(27)3-13/h2-11,29,32H,12H2,1H3,(H,31,33).
What are the key properties of N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide?
N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide has a molecular weight of 518.95 g/mol, XLogP of 6.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 176708553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).