3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

C21H16BrF6N3O3 — CID 121318391

IUPAC3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCOc1c(C#N)ccc(OC(C)C(F)(F)F)c1C(=O)N1CC(c2ncc(C(F)(F)F)cc2Br)C1
InChIInChI=1S/C21H16BrF6N3O3/c1-10(20(23,24)25)34-15-4-3-11(6-29)18(33-2)16(15)19(32)31-8-12(9-31)17-14(22)5-13(7-30-17)21(26,27)28/h3-5,7,10,12H,8-9H2,1-2H3
InChIKeyDGNKAXJYYFJGJU-UHFFFAOYSA-N
MW552.27 g/mol
LogP5.31
Rot. Bonds5

About 3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 121318391) has the molecular formula C21H16BrF6N3O3 and a molecular weight of 552.27 g/mol. Its IUPAC name is 3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
PubChem CID121318391
Molecular FormulaC21H16BrF6N3O3
Molecular Weight552.27 g/mol
Exact Mass551.03
IUPAC Name3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCOc1c(C#N)ccc(OC(C)C(F)(F)F)c1C(=O)N1CC(c2ncc(C(F)(F)F)cc2Br)C1
InChIInChI=1S/C21H16BrF6N3O3/c1-10(20(23,24)25)34-15-4-3-11(6-29)18(33-2)16(15)19(32)31-8-12(9-31)17-14(22)5-13(7-30-17)21(26,27)28/h3-5,7,10,12H,8-9H2,1-2H3
InChIKeyDGNKAXJYYFJGJU-UHFFFAOYSA-N
XLogP5.31
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.27
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The IUPAC name of 3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 121318391) is 3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.
What is the SMILES notation for 3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The canonical SMILES for 3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is COc1c(C#N)ccc(OC(C)C(F)(F)F)c1C(=O)N1CC(c2ncc(C(F)(F)F)cc2Br)C1.
What is the InChIKey of 3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The InChIKey is DGNKAXJYYFJGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF6N3O3/c1-10(20(23,24)25)34-15-4-3-11(6-29)18(33-2)16(15)19(32)31-8-12(9-31)17-14(22)5-13(7-30-17)21(26,27)28/h3-5,7,10,12H,8-9H2,1-2H3.
What are the key properties of 3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 552.27 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 121318391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).