N-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide

C22H15BrF5N5O2S — CID 165389593

IUPACN-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCSc1cc(C(F)(F)F)cnc1C(=O)Nc1c(F)cc(F)cc1C(=O)NN=Cc1cc(Br)ccn1
InChIInChI=1S/C22H15BrF5N5O2S/c1-2-36-17-5-11(22(26,27)28)9-30-19(17)21(35)32-18-15(7-13(24)8-16(18)25)20(34)33-31-10-14-6-12(23)3-4-29-14/h3-10H,2H2,1H3,(H,32,35)(H,33,34)
InChIKeySOVXVWFTZUPZEO-UHFFFAOYSA-N
MW588.36 g/mol
LogP5.66
Rot. Bonds7

About N-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 165389593) has the molecular formula C22H15BrF5N5O2S and a molecular weight of 588.36 g/mol. Its IUPAC name is N-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID165389593
Molecular FormulaC22H15BrF5N5O2S
Molecular Weight588.36 g/mol
Exact Mass587.00
IUPAC NameN-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCSc1cc(C(F)(F)F)cnc1C(=O)Nc1c(F)cc(F)cc1C(=O)NN=Cc1cc(Br)ccn1
InChIInChI=1S/C22H15BrF5N5O2S/c1-2-36-17-5-11(22(26,27)28)9-30-19(17)21(35)32-18-15(7-13(24)8-16(18)25)20(34)33-31-10-14-6-12(23)3-4-29-14/h3-10H,2H2,1H3,(H,32,35)(H,33,34)
InChIKeySOVXVWFTZUPZEO-UHFFFAOYSA-N
XLogP5.66
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.36
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide (CID 165389593) is N-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide is CCSc1cc(C(F)(F)F)cnc1C(=O)Nc1c(F)cc(F)cc1C(=O)NN=Cc1cc(Br)ccn1.
What is the InChIKey of N-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is SOVXVWFTZUPZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF5N5O2S/c1-2-36-17-5-11(22(26,27)28)9-30-19(17)21(35)32-18-15(7-13(24)8-16(18)25)20(34)33-31-10-14-6-12(23)3-4-29-14/h3-10H,2H2,1H3,(H,32,35)(H,33,34).
What are the key properties of N-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 588.36 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4-bromo-2-pyridinyl)methylideneamino]carbamoyl]-4,6-difluorophenyl]-3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 165389593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).