6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide

C19H18BrF2N7O3 — CID 166838729

IUPAC6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(-n2nc(C)nc2[C@H](C)NC(=O)c2cc(Br)cc(OC(F)F)c2)ncn1
InChIInChI=1S/C19H18BrF2N7O3/c1-9(26-17(30)11-4-12(20)6-13(5-11)32-19(21)22)16-27-10(2)28-29(16)15-7-14(18(31)23-3)24-8-25-15/h4-9,19H,1-3H3,(H,23,31)(H,26,30)/t9-/m0/s1
InChIKeyDZXZFMTYPFKHPL-VIFPVBQESA-N
MW510.30 g/mol
LogP2.58
Rot. Bonds7

About 6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide

6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide (PubChem CID 166838729) has the molecular formula C19H18BrF2N7O3 and a molecular weight of 510.30 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide
PubChem CID166838729
Molecular FormulaC19H18BrF2N7O3
Molecular Weight510.30 g/mol
Exact Mass509.06
IUPAC Name6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(-n2nc(C)nc2[C@H](C)NC(=O)c2cc(Br)cc(OC(F)F)c2)ncn1
InChIInChI=1S/C19H18BrF2N7O3/c1-9(26-17(30)11-4-12(20)6-13(5-11)32-19(21)22)16-27-10(2)28-29(16)15-7-14(18(31)23-3)24-8-25-15/h4-9,19H,1-3H3,(H,23,31)(H,26,30)/t9-/m0/s1
InChIKeyDZXZFMTYPFKHPL-VIFPVBQESA-N
XLogP2.58
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.30
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[5-[(1S)-1-[(3,5-dibromobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide
CID 169318304
6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838733
3-bromo-5-(difluoromethoxy)-N-[(1S)-1-[2-[6-[hydroxy(methylamino)methyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 166838689
6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838795
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide
CID 164930696
3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 167507595
3-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-propan-2-yloxybenzamide
CID 164935942
6-[5-[(1S)-1-[[3-bromo-5-methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene-1-carbonyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838789
3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 164936065
N-[(1S)-1-[2-(6-carbamoylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-1-cyclopropyl-6-(difluoromethyl)-2-oxo-3H-benzimidazole-4-carboxamide
CID 178047121
3-bromo-5-methoxy-N-propan-2-ylbenzamide
CID 138985588
3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 164935967

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide (CID 166838729) is 6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide is CNC(=O)c1cc(-n2nc(C)nc2[C@H](C)NC(=O)c2cc(Br)cc(OC(F)F)c2)ncn1.
What is the InChIKey of 6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is DZXZFMTYPFKHPL-VIFPVBQESA-N. The full InChI is InChI=1S/C19H18BrF2N7O3/c1-9(26-17(30)11-4-12(20)6-13(5-11)32-19(21)22)16-27-10(2)28-29(16)15-7-14(18(31)23-3)24-8-25-15/h4-9,19H,1-3H3,(H,23,31)(H,26,30)/t9-/m0/s1.
What are the key properties of 6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide?
6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 510.30 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 166838729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).