2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol

C24H24F5N3OS — CID 143386027

IUPAC2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol
SMILESCC(F)(F)C/C=C(/c1ccc(-c2ccc(C(C)(C)O)cc2)s1)N(N)c1ncccc1C(F)(F)F
InChIInChI=1S/C24H24F5N3OS/c1-22(2,33)16-8-6-15(7-9-16)19-10-11-20(34-19)18(12-13-23(3,25)26)32(30)21-17(24(27,28)29)5-4-14-31-21/h4-12,14,33H,13,30H2,1-3H3/b18-12-
InChIKeyAECHWJJPXAZQFZ-PDGQHHTCSA-N
MW497.53 g/mol
LogP6.82
Rot. Bonds7

About 2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol

2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol (PubChem CID 143386027) has the molecular formula C24H24F5N3OS and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol
PubChem CID143386027
Molecular FormulaC24H24F5N3OS
Molecular Weight497.53 g/mol
Exact Mass497.16
IUPAC Name2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol
SMILESCC(F)(F)C/C=C(/c1ccc(-c2ccc(C(C)(C)O)cc2)s1)N(N)c1ncccc1C(F)(F)F
InChIInChI=1S/C24H24F5N3OS/c1-22(2,33)16-8-6-15(7-9-16)19-10-11-20(34-19)18(12-13-23(3,25)26)32(30)21-17(24(27,28)29)5-4-14-31-21/h4-12,14,33H,13,30H2,1-3H3/b18-12-
InChIKeyAECHWJJPXAZQFZ-PDGQHHTCSA-N
XLogP6.82
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[5-[(6-Amino-3-pyridinyl)sulfonyl]thiophen-2-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 122178254
2-[3-[5-[5-(Trifluoromethyl)-2-[3-(trifluoromethyl)pyridin-2-yl]pyrazol-3-yl]thiophen-2-yl]phenyl]propan-2-ol
CID 59632977
2-[4-[5-[5-(Trifluoromethyl)-2-[3-(trifluoromethyl)pyridin-2-yl]pyrazol-3-yl]thiophen-2-yl]phenyl]propan-2-ol
CID 59633003
2-[3,5-Difluoro-4-[5-[(6-methyl-2-pyridinyl)amino]thiophen-2-yl]phenyl]propan-2-ol
CID 68738307
2-[3-Fluoro-4-[5-[(2-methylpyrimidin-4-yl)amino]thiophen-2-yl]phenyl]propan-2-ol
CID 68739700
1-[5-[5-(Difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-3-(2,5-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol
CID 123819664
N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]propyl]methanimidamide
CID 134288871
2-(2,4-Difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[5-(trifluoromethyl)thiophen-2-yl]-2-pyridinyl]propan-2-ol
CID 137428767
[C-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-N-(pyridine-4-carboximidoyl)carbonimidoyl]oxidanium
CID 143909992
4-[[5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-(dimethylsulfamoylamino)pyrimidine
CID 152367830
1-[6-[6-Amino-5-(methyliminomethyl)-3-pyridinyl]-1-benzothiophen-2-yl]-3,3-difluorocyclobutan-1-ol
CID 172582471
2-[4-[5-[[6-[(3,3-Difluoroazetidin-1-yl)methyl]pyridin-2-yl]amino]thiophen-2-yl]-3-fluorophenyl]propan-2-ol
CID 153914235

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol (CID 143386027) is 2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol is CC(F)(F)C/C=C(/c1ccc(-c2ccc(C(C)(C)O)cc2)s1)N(N)c1ncccc1C(F)(F)F.
What is the InChIKey of 2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol?
The InChIKey is AECHWJJPXAZQFZ-PDGQHHTCSA-N. The full InChI is InChI=1S/C24H24F5N3OS/c1-22(2,33)16-8-6-15(7-9-16)19-10-11-20(34-19)18(12-13-23(3,25)26)32(30)21-17(24(27,28)29)5-4-14-31-21/h4-12,14,33H,13,30H2,1-3H3/b18-12-.
What are the key properties of 2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol?
2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol has a molecular weight of 497.53 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(Z)-1-[amino-[3-(trifluoromethyl)-2-pyridinyl]amino]-4,4-difluoropent-1-enyl]thiophen-2-yl]phenyl]propan-2-ol is sourced from PubChem (CID 143386027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).