ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine

C31H39F3N6O — CID 144888858

IUPACethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine
SMILESCC.CCN1CCN(Cc2ccc(NC=O)cc2C(F)(F)F)CC1.CNc1ccc(C#Cc2ccc(N)nc2)cc1
InChIInChI=1S/C15H20F3N3O.C14H13N3.C2H6/c1-2-20-5-7-21(8-6-20)10-12-3-4-13(19-11-22)9-14(12)15(16,17)18;1-16-13-7-4-11(5-8-13)2-3-12-6-9-14(15)17-10-12;1-2/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,22);4-10,16H,1H3,(H2,15,17);1-2H3
InChIKeyOSYXQOWOJXNHHX-UHFFFAOYSA-N
MW568.69 g/mol
LogP5.54
Rot. Bonds6

About ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine

ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine (PubChem CID 144888858) has the molecular formula C31H39F3N6O and a molecular weight of 568.69 g/mol. Its IUPAC name is ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine.

Molecular Properties

Compound Nameethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine
PubChem CID144888858
Molecular FormulaC31H39F3N6O
Molecular Weight568.69 g/mol
Exact Mass568.31
IUPAC Nameethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine
SMILESCC.CCN1CCN(Cc2ccc(NC=O)cc2C(F)(F)F)CC1.CNc1ccc(C#Cc2ccc(N)nc2)cc1
InChIInChI=1S/C15H20F3N3O.C14H13N3.C2H6/c1-2-20-5-7-21(8-6-20)10-12-3-4-13(19-11-22)9-14(12)15(16,17)18;1-16-13-7-4-11(5-8-13)2-3-12-6-9-14(15)17-10-12;1-2/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,22);4-10,16H,1H3,(H2,15,17);1-2H3
InChIKeyOSYXQOWOJXNHHX-UHFFFAOYSA-N
XLogP5.54
TPSA86.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123340829
N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 144888620
1-[4-[2-(6-amino-4-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123481441
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 123281405
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine
CID 144888954
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]urea
CID 123687280
N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 123465969
N-[5-[2-[4-[1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]phenyl]ethynyl]-2-pyridinyl]cyclopropanecarboxamide
CID 123373381
5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide
CID 127051998
tert-butyl 2-[2-amino-5-[2-[3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]ethynyl]-4-pyridinyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 118452051
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-methylethenamine
CID 162601886
N-[4-[2-(6-acetyl-3-pyridinyl)ethynyl]-3,4-dihydropyridin-6-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;ethane
CID 144888933

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine?
The IUPAC name of ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine (CID 144888858) is ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine.
What is the SMILES notation for ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine?
The canonical SMILES for ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine is CC.CCN1CCN(Cc2ccc(NC=O)cc2C(F)(F)F)CC1.CNc1ccc(C#Cc2ccc(N)nc2)cc1.
What is the InChIKey of ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine?
The InChIKey is OSYXQOWOJXNHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O.C14H13N3.C2H6/c1-2-20-5-7-21(8-6-20)10-12-3-4-13(19-11-22)9-14(12)15(16,17)18;1-16-13-7-4-11(5-8-13)2-3-12-6-9-14(15)17-10-12;1-2/h3-4,9,11H,2,5-8,10H2,1H3,(H,19,22);4-10,16H,1H3,(H2,15,17);1-2H3.
What are the key properties of ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine?
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine has a molecular weight of 568.69 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]formamide;5-[2-[4-(methylamino)phenyl]ethynyl]pyridin-2-amine is sourced from PubChem (CID 144888858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).