N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide

C34H30F8N6O4 — CID 156767368

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide
SMILESO=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1N(C(=O)C(F)(F)F)C1CCOCC1
InChIInChI=1S/C34H30F8N6O4/c35-21-14-20(15-22(36)17-21)13-19-1-4-27-26(16-19)29(45-44-27)43-30(49)25-3-2-24(46-7-9-47(10-8-46)31(50)33(37,38)39)18-28(25)48(32(51)34(40,41)42)23-5-11-52-12-6-23/h1-4,14-18,23H,5-13H2,(H2,43,44,45,49)
InChIKeyQVEGWBSYCJFNSR-UHFFFAOYSA-N
MW738.64 g/mol
LogP5.97
Rot. Bonds7

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide (PubChem CID 156767368) has the molecular formula C34H30F8N6O4 and a molecular weight of 738.64 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide
PubChem CID156767368
Molecular FormulaC34H30F8N6O4
Molecular Weight738.64 g/mol
Exact Mass738.22
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide
SMILESO=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1N(C(=O)C(F)(F)F)C1CCOCC1
InChIInChI=1S/C34H30F8N6O4/c35-21-14-20(15-22(36)17-21)13-19-1-4-27-26(16-19)29(45-44-27)43-30(49)25-3-2-24(46-7-9-47(10-8-46)31(50)33(37,38)39)18-28(25)48(32(51)34(40,41)42)23-5-11-52-12-6-23/h1-4,14-18,23H,5-13H2,(H2,43,44,45,49)
InChIKeyQVEGWBSYCJFNSR-UHFFFAOYSA-N
XLogP5.97
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.64
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide with MolForge

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Related Compounds

N-[5-[(3,5-difluorophenyl)-difluoromethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 175413553
2-[acetyl(oxan-4-yl)amino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-phenylmethoxypiperidin-1-yl)benzamide
CID 170214285
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
CID 146444351
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 147759036
N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 89465881
tert-butyl 3-[[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate
CID 167435784
tert-butyl 3-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]azetidine-1-carboxylate
CID 167435622
N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 89465714
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide;2,2,2-trifluoroacetic acid
CID 175869645
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide
CID 158328882
N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 163482863
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide
CID 156869877

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide (CID 156767368) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide is O=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1N(C(=O)C(F)(F)F)C1CCOCC1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide?
The InChIKey is QVEGWBSYCJFNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F8N6O4/c35-21-14-20(15-22(36)17-21)13-19-1-4-27-26(16-19)29(45-44-27)43-30(49)25-3-2-24(46-7-9-47(10-8-46)31(50)33(37,38)39)18-28(25)48(32(51)34(40,41)42)23-5-11-52-12-6-23/h1-4,14-18,23H,5-13H2,(H2,43,44,45,49).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide has a molecular weight of 738.64 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 156767368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).