4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C20H17BrF3N7O — CID 164936018

IUPAC4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)c1nc([C@H](C)NC(=O)c2cc(Br)cc(C(F)(F)F)n2)n(-c2ccc(C#N)cn2)n1
InChIInChI=1S/C20H17BrF3N7O/c1-10(2)17-29-18(31(30-17)16-5-4-12(8-25)9-26-16)11(3)27-19(32)14-6-13(21)7-15(28-14)20(22,23)24/h4-7,9-11H,1-3H3,(H,27,32)/t11-/m0/s1
InChIKeyPZCFVNMRZBOFNL-NSHDSACASA-N
MW508.30 g/mol
LogP4.32
Rot. Bonds5

About 4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide

4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164936018) has the molecular formula C20H17BrF3N7O and a molecular weight of 508.30 g/mol. Its IUPAC name is 4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID164936018
Molecular FormulaC20H17BrF3N7O
Molecular Weight508.30 g/mol
Exact Mass507.06
IUPAC Name4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)c1nc([C@H](C)NC(=O)c2cc(Br)cc(C(F)(F)F)n2)n(-c2ccc(C#N)cn2)n1
InChIInChI=1S/C20H17BrF3N7O/c1-10(2)17-29-18(31(30-17)16-5-4-12(8-25)9-26-16)11(3)27-19(32)14-6-13(21)7-15(28-14)20(22,23)24/h4-7,9-11H,1-3H3,(H,27,32)/t11-/m0/s1
InChIKeyPZCFVNMRZBOFNL-NSHDSACASA-N
XLogP4.32
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 164936018) is 4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)c1nc([C@H](C)NC(=O)c2cc(Br)cc(C(F)(F)F)n2)n(-c2ccc(C#N)cn2)n1.
What is the InChIKey of 4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is PZCFVNMRZBOFNL-NSHDSACASA-N. The full InChI is InChI=1S/C20H17BrF3N7O/c1-10(2)17-29-18(31(30-17)16-5-4-12(8-25)9-26-16)11(3)27-19(32)14-6-13(21)7-15(28-14)20(22,23)24/h4-7,9-11H,1-3H3,(H,27,32)/t11-/m0/s1.
What are the key properties of 4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 508.30 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164936018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).