1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine

C22H20F5N5 — CID 137400561

IUPAC1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine
SMILESC=C(Nc1cnccn1)N(C)c1nc(-c2cc(C(C)(F)F)cc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C22H20F5N5/c1-13-5-6-18(15-9-16(21(3,23)24)11-17(10-15)22(25,26)27)31-20(13)32(4)14(2)30-19-12-28-7-8-29-19/h5-12H,2H2,1,3-4H3,(H,29,30)
InChIKeyLMMDYHGUWZQYGZ-UHFFFAOYSA-N
MW449.43 g/mol
LogP6.00
Rot. Bonds6

About 1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine

1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine (PubChem CID 137400561) has the molecular formula C22H20F5N5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine
PubChem CID137400561
Molecular FormulaC22H20F5N5
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine
SMILESC=C(Nc1cnccn1)N(C)c1nc(-c2cc(C(C)(F)F)cc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C22H20F5N5/c1-13-5-6-18(15-9-16(21(3,23)24)11-17(10-15)22(25,26)27)31-20(13)32(4)14(2)30-19-12-28-7-8-29-19/h5-12H,2H2,1,3-4H3,(H,29,30)
InChIKeyLMMDYHGUWZQYGZ-UHFFFAOYSA-N
XLogP6.00
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine with MolForge

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Related Compounds

6-[5-(1-fluoroethyl)-3-pyridinyl]-2-N-methyl-2-N-[1-(pyridin-2-ylamino)ethenyl]pyridine-2,3-diamine
CID 137401549
2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine
CID 137400387
4-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrimidine
CID 143532720
1-[3-amino-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-cyclobutyl-3-pyrazin-2-ylurea
CID 130437526
N-pyrazin-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
CID 118125010
2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline
CID 23400643
2-(3,5-ditert-butylphenyl)pyrazine
CID 175590155
3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline
CID 138972935
2-chloro-N-pyrazin-2-yl-4-(trifluoromethyl)benzamide
CID 75508828
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)pyridine
CID 169072353
N-[2-[3-(trifluoromethyl)phenyl]quinolin-8-yl]pyrazine-2-carboxamide
CID 44554952

Frequently Asked Questions

What is the IUPAC name of 1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine?
The IUPAC name of 1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine (CID 137400561) is 1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine.
What is the SMILES notation for 1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine?
The canonical SMILES for 1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine is C=C(Nc1cnccn1)N(C)c1nc(-c2cc(C(C)(F)F)cc(C(F)(F)F)c2)ccc1C.
What is the InChIKey of 1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine?
The InChIKey is LMMDYHGUWZQYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N5/c1-13-5-6-18(15-9-16(21(3,23)24)11-17(10-15)22(25,26)27)31-20(13)32(4)14(2)30-19-12-28-7-8-29-19/h5-12H,2H2,1,3-4H3,(H,29,30).
What are the key properties of 1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine?
1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine has a molecular weight of 449.43 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[6-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-3-methyl-2-pyridinyl]-1-N'-methyl-1-N-pyrazin-2-ylethene-1,1-diamine is sourced from PubChem (CID 137400561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).