ethane;5-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine

C18H20F4N4 — CID 145101921

IUPACethane;5-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine
SMILESCC.CC1(c2cc(-c3cncnc3)ccc2F)N=C(N)CC1C(F)(F)F
InChIInChI=1S/C16H14F4N4.C2H6/c1-15(13(16(18,19)20)5-14(21)24-15)11-4-9(2-3-12(11)17)10-6-22-8-23-7-10;1-2/h2-4,6-8,13H,5H2,1H3,(H2,21,24);1-2H3
InChIKeyPCKYQOSVSOHDPG-UHFFFAOYSA-N
MW368.38 g/mol
LogP4.46
Rot. Bonds2

About ethane;5-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine

ethane;5-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine (PubChem CID 145101921) has the molecular formula C18H20F4N4 and a molecular weight of 368.38 g/mol. Its IUPAC name is ethane;5-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine.

Molecular Properties

Compound Nameethane;5-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine
PubChem CID145101921
Molecular FormulaC18H20F4N4
Molecular Weight368.38 g/mol
Exact Mass368.16
IUPAC Nameethane;5-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine
SMILESCC.CC1(c2cc(-c3cncnc3)ccc2F)N=C(N)CC1C(F)(F)F
InChIInChI=1S/C16H14F4N4.C2H6/c1-15(13(16(18,19)20)5-14(21)24-15)11-4-9(2-3-12(11)17)10-6-22-8-23-7-10;1-2/h2-4,6-8,13H,5H2,1H3,(H2,21,24);1-2H3
InChIKeyPCKYQOSVSOHDPG-UHFFFAOYSA-N
XLogP4.46
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine
CID 121433110
(4S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride
CID 118305812
7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-amine
CID 53251821
2-fluoro-5-pyrimidin-5-ylaniline
CID 165490081
(5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 122196031
(4aS,7aS)-7a-(2-fluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 50903138
(5R)-5-[5-(5-chloro-3-pyridinyl)-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
CID 66558613
5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 86279218
5',5'-difluoro-5-pyrimidin-5-ylspiro[1,2-dihydroindene-3,4'-6H-1,3-oxazine]-2'-amine
CID 71059375
5-[3-[(5R,6R)-2-amino-5-fluoro-6-methyl-4,5-dihydro-1,3-oxazin-6-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 71014867
5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 143834826
2'-(3,3-dimethylbut-1-enyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67243376

Frequently Asked Questions

What is the IUPAC name of ethane;5-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine?
The IUPAC name of ethane;5-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine (CID 145101921) is ethane;5-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine.
What is the SMILES notation for ethane;5-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine?
The canonical SMILES for ethane;5-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine is CC.CC1(c2cc(-c3cncnc3)ccc2F)N=C(N)CC1C(F)(F)F.
What is the InChIKey of ethane;5-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine?
The InChIKey is PCKYQOSVSOHDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4.C2H6/c1-15(13(16(18,19)20)5-14(21)24-15)11-4-9(2-3-12(11)17)10-6-22-8-23-7-10;1-2/h2-4,6-8,13H,5H2,1H3,(H2,21,24);1-2H3.
What are the key properties of ethane;5-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine?
ethane;5-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine has a molecular weight of 368.38 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(2-fluoro-5-pyrimidin-5-ylphenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine is sourced from PubChem (CID 145101921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).