N-[5-[4-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C28H37F4N7O — CID 154584137

IUPACN-[5-[4-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCCNCc1cc(F)c(C2CC3C(CN2)NNC3NC(=O)c2ccc(N3CCN(C)CC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C28H37F4N7O/c1-3-33-15-17-12-21(28(30,31)32)25(22(29)13-17)23-14-20-24(16-34-23)36-37-26(20)35-27(40)18-4-6-19(7-5-18)39-10-8-38(2)9-11-39/h4-7,12-13,20,23-24,26,33-34,36-37H,3,8-11,14-16H2,1-2H3,(H,35,40)
InChIKeyLFPYPLDGFWLSSM-UHFFFAOYSA-N
MW563.64 g/mol
LogP2.59
Rot. Bonds7

About N-[5-[4-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[4-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 154584137) has the molecular formula C28H37F4N7O and a molecular weight of 563.64 g/mol. Its IUPAC name is N-[5-[4-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[4-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID154584137
Molecular FormulaC28H37F4N7O
Molecular Weight563.64 g/mol
Exact Mass563.30
IUPAC NameN-[5-[4-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCCNCc1cc(F)c(C2CC3C(CN2)NNC3NC(=O)c2ccc(N3CCN(C)CC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C28H37F4N7O/c1-3-33-15-17-12-21(28(30,31)32)25(22(29)13-17)23-14-20-24(16-34-23)36-37-26(20)35-27(40)18-4-6-19(7-5-18)39-10-8-38(2)9-11-39/h4-7,12-13,20,23-24,26,33-34,36-37H,3,8-11,14-16H2,1-2H3,(H,35,40)
InChIKeyLFPYPLDGFWLSSM-UHFFFAOYSA-N
XLogP2.59
TPSA83.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.64
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[5-[4-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-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-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[4-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 154584137) is N-[5-[4-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[4-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[4-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CCNCc1cc(F)c(C2CC3C(CN2)NNC3NC(=O)c2ccc(N3CCN(C)CC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of N-[5-[4-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is LFPYPLDGFWLSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F4N7O/c1-3-33-15-17-12-21(28(30,31)32)25(22(29)13-17)23-14-20-24(16-34-23)36-37-26(20)35-27(40)18-4-6-19(7-5-18)39-10-8-38(2)9-11-39/h4-7,12-13,20,23-24,26,33-34,36-37H,3,8-11,14-16H2,1-2H3,(H,35,40).
What are the key properties of N-[5-[4-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[4-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 563.64 g/mol, XLogP of 2.59, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(ethylaminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 154584137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).