N-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C39H38F4N6O4 — CID 177360094

IUPACN-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1ccc(Cn2nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)cc2-c2ccc(CC(=O)NCc3cc(OC(F)(F)F)ccc3F)cc2)cc1
InChIInChI=1S/C39H38F4N6O4/c1-47-17-19-48(20-18-47)31-11-9-29(10-12-31)38(51)45-36-23-35(49(46-36)25-27-5-13-32(52-2)14-6-27)28-7-3-26(4-8-28)21-37(50)44-24-30-22-33(15-16-34(30)40)53-39(41,42)43/h3-16,22-23H,17-21,24-25H2,1-2H3,(H,44,50)(H,45,46,51)
InChIKeyCREAYUNGQUJBQR-UHFFFAOYSA-N
MW730.76 g/mol
LogP6.51
Rot. Bonds12

About N-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 177360094) has the molecular formula C39H38F4N6O4 and a molecular weight of 730.76 g/mol. Its IUPAC name is N-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID177360094
Molecular FormulaC39H38F4N6O4
Molecular Weight730.76 g/mol
Exact Mass730.29
IUPAC NameN-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1ccc(Cn2nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)cc2-c2ccc(CC(=O)NCc3cc(OC(F)(F)F)ccc3F)cc2)cc1
InChIInChI=1S/C39H38F4N6O4/c1-47-17-19-48(20-18-47)31-11-9-29(10-12-31)38(51)45-36-23-35(49(46-36)25-27-5-13-32(52-2)14-6-27)28-7-3-26(4-8-28)21-37(50)44-24-30-22-33(15-16-34(30)40)53-39(41,42)43/h3-16,22-23H,17-21,24-25H2,1-2H3,(H,44,50)(H,45,46,51)
InChIKeyCREAYUNGQUJBQR-UHFFFAOYSA-N
XLogP6.51
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.76
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 177360094) is N-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is COc1ccc(Cn2nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)cc2-c2ccc(CC(=O)NCc3cc(OC(F)(F)F)ccc3F)cc2)cc1.
What is the InChIKey of N-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is CREAYUNGQUJBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F4N6O4/c1-47-17-19-48(20-18-47)31-11-9-29(10-12-31)38(51)45-36-23-35(49(46-36)25-27-5-13-32(52-2)14-6-27)28-7-3-26(4-8-28)21-37(50)44-24-30-22-33(15-16-34(30)40)53-39(41,42)43/h3-16,22-23H,17-21,24-25H2,1-2H3,(H,44,50)(H,45,46,51).
What are the key properties of N-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 730.76 g/mol, XLogP of 6.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[2-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylamino]-2-oxoethyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 177360094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).