N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C32H40F4N8O2 — CID 137376831

IUPACN-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)N1CCN(c2ncc(-c3cc(NC(=O)c4cn(C)c(=O)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)CC1
InChIInChI=1S/C32H40F4N8O2/c1-19(2)42-7-9-43(10-8-42)31-37-14-22(15-38-31)23-11-27(28(13-26(23)33)44-16-20(3)41(6)21(4)17-44)39-30(46)24-18-40(5)29(45)12-25(24)32(34,35)36/h11-15,18-21H,7-10,16-17H2,1-6H3,(H,39,46)/t20-,21+
InChIKeyLVPOPXOSFNEIJZ-OYRHEFFESA-N
MW644.72 g/mol
LogP4.31
Rot. Bonds6

About N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137376831) has the molecular formula C32H40F4N8O2 and a molecular weight of 644.72 g/mol. Its IUPAC name is N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID137376831
Molecular FormulaC32H40F4N8O2
Molecular Weight644.72 g/mol
Exact Mass644.32
IUPAC NameN-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)N1CCN(c2ncc(-c3cc(NC(=O)c4cn(C)c(=O)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)CC1
InChIInChI=1S/C32H40F4N8O2/c1-19(2)42-7-9-43(10-8-42)31-37-14-22(15-38-31)23-11-27(28(13-26(23)33)44-16-20(3)41(6)21(4)17-44)39-30(46)24-18-40(5)29(45)12-25(24)32(34,35)36/h11-15,18-21H,7-10,16-17H2,1-6H3,(H,39,46)/t20-,21+
InChIKeyLVPOPXOSFNEIJZ-OYRHEFFESA-N
XLogP4.31
TPSA89.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.72
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 137376831) is N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is CC(C)N1CCN(c2ncc(-c3cc(NC(=O)c4cn(C)c(=O)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)CC1.
What is the InChIKey of N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is LVPOPXOSFNEIJZ-OYRHEFFESA-N. The full InChI is InChI=1S/C32H40F4N8O2/c1-19(2)42-7-9-43(10-8-42)31-37-14-22(15-38-31)23-11-27(28(13-26(23)33)44-16-20(3)41(6)21(4)17-44)39-30(46)24-18-40(5)29(45)12-25(24)32(34,35)36/h11-15,18-21H,7-10,16-17H2,1-6H3,(H,39,46)/t20-,21+.
What are the key properties of N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 644.72 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137376831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).