N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide

C23H18BrF5N4O — CID 155167125

IUPACN-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)C2CC2)c1)c1nccnc1-c1ccc(Br)cn1
InChIInChI=1S/C23H18BrF5N4O/c1-12(19-20(31-7-6-30-19)18-5-4-17(24)11-32-18)33-21(34)13-8-15(22(25,26)14-2-3-14)10-16(9-13)23(27,28)29/h4-12,14H,2-3H2,1H3,(H,33,34)
InChIKeyXDHKLTSRIFZGMB-UHFFFAOYSA-N
MW541.32 g/mol
LogP6.31
Rot. Bonds6

About N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide

N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide (PubChem CID 155167125) has the molecular formula C23H18BrF5N4O and a molecular weight of 541.32 g/mol. Its IUPAC name is N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
PubChem CID155167125
Molecular FormulaC23H18BrF5N4O
Molecular Weight541.32 g/mol
Exact Mass540.06
IUPAC NameN-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)C2CC2)c1)c1nccnc1-c1ccc(Br)cn1
InChIInChI=1S/C23H18BrF5N4O/c1-12(19-20(31-7-6-30-19)18-5-4-17(24)11-32-18)33-21(34)13-8-15(22(25,26)14-2-3-14)10-16(9-13)23(27,28)29/h4-12,14H,2-3H2,1H3,(H,33,34)
InChIKeyXDHKLTSRIFZGMB-UHFFFAOYSA-N
XLogP6.31
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.32
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide (CID 155167125) is N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide is CC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)C2CC2)c1)c1nccnc1-c1ccc(Br)cn1.
What is the InChIKey of N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide?
The InChIKey is XDHKLTSRIFZGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF5N4O/c1-12(19-20(31-7-6-30-19)18-5-4-17(24)11-32-18)33-21(34)13-8-15(22(25,26)14-2-3-14)10-16(9-13)23(27,28)29/h4-12,14H,2-3H2,1H3,(H,33,34).
What are the key properties of N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide?
N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 541.32 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 155167125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).