N-[5-bromo-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-2-pyridinyl]-3-(2-hydroxyethylsulfanylmethyl)benzamide

C26H19BrClF3N4O3S — CID 71586410

IUPACN-[5-bromo-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-2-pyridinyl]-3-(2-hydroxyethylsulfanylmethyl)benzamide
SMILESO=C(Nc1ncc(Br)cc1C(=O)c1cnn(-c2ccc(Cl)c(C(F)(F)F)c2)c1)c1cccc(CSCCO)c1
InChIInChI=1S/C26H19BrClF3N4O3S/c27-18-9-20(24(32-12-18)34-25(38)16-3-1-2-15(8-16)14-39-7-6-36)23(37)17-11-33-35(13-17)19-4-5-22(28)21(10-19)26(29,30)31/h1-5,8-13,36H,6-7,14H2,(H,32,34,38)
InChIKeyPPMLATFYPPBJST-UHFFFAOYSA-N
MW639.88 g/mol
LogP6.41
Rot. Bonds9

About N-[5-bromo-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-2-pyridinyl]-3-(2-hydroxyethylsulfanylmethyl)benzamide

N-[5-bromo-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-2-pyridinyl]-3-(2-hydroxyethylsulfanylmethyl)benzamide (PubChem CID 71586410) has the molecular formula C26H19BrClF3N4O3S and a molecular weight of 639.88 g/mol. Its IUPAC name is N-[5-bromo-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-2-pyridinyl]-3-(2-hydroxyethylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[5-bromo-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-2-pyridinyl]-3-(2-hydroxyethylsulfanylmethyl)benzamide
PubChem CID71586410
Molecular FormulaC26H19BrClF3N4O3S
Molecular Weight639.88 g/mol
Exact Mass638.00
IUPAC NameN-[5-bromo-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-2-pyridinyl]-3-(2-hydroxyethylsulfanylmethyl)benzamide
SMILESO=C(Nc1ncc(Br)cc1C(=O)c1cnn(-c2ccc(Cl)c(C(F)(F)F)c2)c1)c1cccc(CSCCO)c1
InChIInChI=1S/C26H19BrClF3N4O3S/c27-18-9-20(24(32-12-18)34-25(38)16-3-1-2-15(8-16)14-39-7-6-36)23(37)17-11-33-35(13-17)19-4-5-22(28)21(10-19)26(29,30)31/h1-5,8-13,36H,6-7,14H2,(H,32,34,38)
InChIKeyPPMLATFYPPBJST-UHFFFAOYSA-N
XLogP6.41
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.88
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide
CID 71586267
3-[[3-[[4-chloro-2-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 71586219
N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-pyrrolidin-1-ylbenzamide
CID 23108229
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 66640870
N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 66638250
N-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-4-piperidin-1-ylphenyl]-1-methylimidazole-2-carboxamide
CID 71586217
1-N,3-N-bis[4-chloro-3-(trifluoromethyl)phenyl]-5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methoxy]benzene-1,3-dicarboxamide
CID 10191103
3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 58712843
1-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 20931902
4-(4-bromopyrazol-1-yl)-2-(trifluoromethyl)benzamide
CID 54910433
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-ethylpyrazole-4-carboxamide
CID 35295297
N-(6-bromo-3-pyridinyl)-1-(3-chlorophenyl)pyrazole-4-carboxamide
CID 99635482

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-2-pyridinyl]-3-(2-hydroxyethylsulfanylmethyl)benzamide?
The IUPAC name of N-[5-bromo-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-2-pyridinyl]-3-(2-hydroxyethylsulfanylmethyl)benzamide (CID 71586410) is N-[5-bromo-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-2-pyridinyl]-3-(2-hydroxyethylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[5-bromo-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-2-pyridinyl]-3-(2-hydroxyethylsulfanylmethyl)benzamide?
The canonical SMILES for N-[5-bromo-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-2-pyridinyl]-3-(2-hydroxyethylsulfanylmethyl)benzamide is O=C(Nc1ncc(Br)cc1C(=O)c1cnn(-c2ccc(Cl)c(C(F)(F)F)c2)c1)c1cccc(CSCCO)c1.
What is the InChIKey of N-[5-bromo-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-2-pyridinyl]-3-(2-hydroxyethylsulfanylmethyl)benzamide?
The InChIKey is PPMLATFYPPBJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrClF3N4O3S/c27-18-9-20(24(32-12-18)34-25(38)16-3-1-2-15(8-16)14-39-7-6-36)23(37)17-11-33-35(13-17)19-4-5-22(28)21(10-19)26(29,30)31/h1-5,8-13,36H,6-7,14H2,(H,32,34,38).
What are the key properties of N-[5-bromo-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-2-pyridinyl]-3-(2-hydroxyethylsulfanylmethyl)benzamide?
N-[5-bromo-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-2-pyridinyl]-3-(2-hydroxyethylsulfanylmethyl)benzamide has a molecular weight of 639.88 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-2-pyridinyl]-3-(2-hydroxyethylsulfanylmethyl)benzamide is sourced from PubChem (CID 71586410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).