2-[[3-(4-bromophenyl)-2-pyridinyl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile

C20H11BrF6N4 — CID 154672801

IUPAC2-[[3-(4-bromophenyl)-2-pyridinyl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(C(F)(F)F)nc1NCc1ncccc1-c1ccc(Br)cc1
InChIInChI=1S/C20H11BrF6N4/c21-12-5-3-11(4-6-12)13-2-1-7-29-16(13)10-30-18-14(9-28)15(19(22,23)24)8-17(31-18)20(25,26)27/h1-8H,10H2,(H,30,31)
InChIKeyVQKYTIGTXZKGCY-UHFFFAOYSA-N
MW501.23 g/mol
LogP6.43
Rot. Bonds4

About 2-[[3-(4-bromophenyl)-2-pyridinyl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile

2-[[3-(4-bromophenyl)-2-pyridinyl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 154672801) has the molecular formula C20H11BrF6N4 and a molecular weight of 501.23 g/mol. Its IUPAC name is 2-[[3-(4-bromophenyl)-2-pyridinyl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[3-(4-bromophenyl)-2-pyridinyl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID154672801
Molecular FormulaC20H11BrF6N4
Molecular Weight501.23 g/mol
Exact Mass500.01
IUPAC Name2-[[3-(4-bromophenyl)-2-pyridinyl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(C(F)(F)F)nc1NCc1ncccc1-c1ccc(Br)cc1
InChIInChI=1S/C20H11BrF6N4/c21-12-5-3-11(4-6-12)13-2-1-7-29-16(13)10-30-18-14(9-28)15(19(22,23)24)8-17(31-18)20(25,26)27/h1-8H,10H2,(H,30,31)
InChIKeyVQKYTIGTXZKGCY-UHFFFAOYSA-N
XLogP6.43
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.23
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-pyridin-4-ylpyrimidin-4-yl)methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile
CID 154672755
2-[[3-(4-fluorophenyl)-6-oxo-1H-pyridin-2-yl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile
CID 154672803
2-[2-[1-(4-fluorophenyl)imidazol-2-yl]ethylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile
CID 155026513
4,6-dimethyl-2-[(3-methyl-2-pyridinyl)methylamino]pyridine-3-carbonitrile
CID 63306269
N-(1,3-benzothiazol-2-yl)-2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]acetamide
CID 169107325
6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4737312
2-(4-bromophenyl)-3-(trifluoromethyl)pyridine
CID 22030268
2-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile
CID 24690844
[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]cyanamide
CID 10913190
3-(4-bromophenyl)-2-fluoropyridine
CID 66862736
2,4-bis(trifluoromethyl)-1,8-naphthyridine
CID 165175632
6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4582441

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromophenyl)-2-pyridinyl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[[3-(4-bromophenyl)-2-pyridinyl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile (CID 154672801) is 2-[[3-(4-bromophenyl)-2-pyridinyl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[3-(4-bromophenyl)-2-pyridinyl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[[3-(4-bromophenyl)-2-pyridinyl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(C(F)(F)F)nc1NCc1ncccc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[3-(4-bromophenyl)-2-pyridinyl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is VQKYTIGTXZKGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrF6N4/c21-12-5-3-11(4-6-12)13-2-1-7-29-16(13)10-30-18-14(9-28)15(19(22,23)24)8-17(31-18)20(25,26)27/h1-8H,10H2,(H,30,31).
What are the key properties of 2-[[3-(4-bromophenyl)-2-pyridinyl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile?
2-[[3-(4-bromophenyl)-2-pyridinyl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 501.23 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromophenyl)-2-pyridinyl]methylamino]-4,6-bis(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 154672801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).