2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide

C25H20F6N4O2 — CID 87617756

IUPAC2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
SMILESCc1cc(NCC(O)(CNC(=O)c2cccc(F)c2F)C(F)(F)F)c2cnn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C25H20F6N4O2/c1-14-9-20(18-11-34-35(21(18)10-14)16-7-5-15(26)6-8-16)32-12-24(37,25(29,30)31)13-33-23(36)17-3-2-4-19(27)22(17)28/h2-11,32,37H,12-13H2,1H3,(H,33,36)
InChIKeyPKJDMDGRGLDWES-UHFFFAOYSA-N
MW522.45 g/mol
LogP4.89
Rot. Bonds7

About 2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide

2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide (PubChem CID 87617756) has the molecular formula C25H20F6N4O2 and a molecular weight of 522.45 g/mol. Its IUPAC name is 2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
PubChem CID87617756
Molecular FormulaC25H20F6N4O2
Molecular Weight522.45 g/mol
Exact Mass522.15
IUPAC Name2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
SMILESCc1cc(NCC(O)(CNC(=O)c2cccc(F)c2F)C(F)(F)F)c2cnn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C25H20F6N4O2/c1-14-9-20(18-11-34-35(21(18)10-14)16-7-5-15(26)6-8-16)32-12-24(37,25(29,30)31)13-33-23(36)17-3-2-4-19(27)22(17)28/h2-11,32,37H,12-13H2,1H3,(H,33,36)
InChIKeyPKJDMDGRGLDWES-UHFFFAOYSA-N
XLogP4.89
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-3-(propylamino)propan-2-ol
CID 59324165
benzyl 4-[4-[[2-(ethylaminomethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
CID 69032520
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
5-amino-N-[(2S)-2-[[(2-bromo-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24809847
5-amino-N-[(2S)-2-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24809819
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
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
N-cyclopropyl-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
CID 25008482
5-amino-N-[2-[[(2,6-difluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24809711
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
N-propyl-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)indazol-4-yl]amino]methyl]-2-hydroxypropyl]thiophene-3-carboxamide
CID 59324147
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
CID 24782160

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?
The IUPAC name of 2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide (CID 87617756) is 2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide.
What is the SMILES notation for 2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?
The canonical SMILES for 2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide is Cc1cc(NCC(O)(CNC(=O)c2cccc(F)c2F)C(F)(F)F)c2cnn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?
The InChIKey is PKJDMDGRGLDWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N4O2/c1-14-9-20(18-11-34-35(21(18)10-14)16-7-5-15(26)6-8-16)32-12-24(37,25(29,30)31)13-33-23(36)17-3-2-4-19(27)22(17)28/h2-11,32,37H,12-13H2,1H3,(H,33,36).
What are the key properties of 2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?
2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide has a molecular weight of 522.45 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 87617756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).