N-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide

C25H25F3N4O2S — CID 69097988

IUPACN-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide
SMILESCCN(C[C@](O)(CNc1cc(C)cc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccsc1
InChIInChI=1S/C25H25F3N4O2S/c1-3-31(23(33)18-9-10-35-14-18)16-24(34,25(26,27)28)15-29-21-11-17(2)12-22-20(21)13-30-32(22)19-7-5-4-6-8-19/h4-14,29,34H,3,15-16H2,1-2H3/t24-/m1/s1
InChIKeyYQGLSUCRNQQXCI-XMMPIXPASA-N
MW502.56 g/mol
LogP5.26
Rot. Bonds8

About N-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide

N-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide (PubChem CID 69097988) has the molecular formula C25H25F3N4O2S and a molecular weight of 502.56 g/mol. Its IUPAC name is N-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide
PubChem CID69097988
Molecular FormulaC25H25F3N4O2S
Molecular Weight502.56 g/mol
Exact Mass502.17
IUPAC NameN-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide
SMILESCCN(C[C@](O)(CNc1cc(C)cc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccsc1
InChIInChI=1S/C25H25F3N4O2S/c1-3-31(23(33)18-9-10-35-14-18)16-24(34,25(26,27)28)15-29-21-11-17(2)12-22-20(21)13-30-32(22)19-7-5-4-6-8-19/h4-14,29,34H,3,15-16H2,1-2H3/t24-/m1/s1
InChIKeyYQGLSUCRNQQXCI-XMMPIXPASA-N
XLogP5.26
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide
CID 59324147
benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
CID 69032520
benzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
CID 71019792
N-(2-amino-2-oxoethyl)-3-[6-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[(N-propan-2-ylanilino)methyl]propyl]amino]indazol-1-yl]benzamide
CID 162586520
3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[2-methylpropanoyl(propan-2-yl)amino]methyl]propyl]amino]indazol-1-yl]benzoic acid
CID 68863337
1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol
CID 59324165
2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
CID 87617756
1-fluoro-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]-3-(propylamino)propan-2-ol
CID 69028239
(2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol
CID 66648438
N-(2-amino-2-oxoethyl)-N-methyl-3-[6-methyl-4-[[3,3,3-trifluoro-2-[[(4-fluorophenyl)sulfonyl-propan-2-ylamino]methyl]-2-hydroxypropyl]amino]indazol-1-yl]benzamide
CID 143791038
benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
CID 143791709
N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
CID 25008482

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide?
The IUPAC name of N-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide (CID 69097988) is N-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide.
What is the SMILES notation for N-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide?
The canonical SMILES for N-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide is CCN(C[C@](O)(CNc1cc(C)cc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccsc1.
What is the InChIKey of N-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide?
The InChIKey is YQGLSUCRNQQXCI-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25F3N4O2S/c1-3-31(23(33)18-9-10-35-14-18)16-24(34,25(26,27)28)15-29-21-11-17(2)12-22-20(21)13-30-32(22)19-7-5-4-6-8-19/h4-14,29,34H,3,15-16H2,1-2H3/t24-/m1/s1.
What are the key properties of N-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide?
N-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide has a molecular weight of 502.56 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]propyl]thiophene-3-carboxamide is sourced from PubChem (CID 69097988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).