5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide

C24H28ClF3N4O2 — CID 130201719

IUPAC5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
SMILESCCC(F)(F)C(=O)N1CCN(Cc2cc(F)cc(NC(=O)c3cnc(C)c(Cl)c3)c2C)CC1C
InChIInChI=1S/C24H28ClF3N4O2/c1-5-24(27,28)23(34)32-7-6-31(12-14(32)2)13-18-8-19(26)10-21(15(18)3)30-22(33)17-9-20(25)16(4)29-11-17/h8-11,14H,5-7,12-13H2,1-4H3,(H,30,33)
InChIKeySQZKZGLNOUAVHJ-UHFFFAOYSA-N
MW496.96 g/mol
LogP4.82
Rot. Bonds6

About 5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide

5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide (PubChem CID 130201719) has the molecular formula C24H28ClF3N4O2 and a molecular weight of 496.96 g/mol. Its IUPAC name is 5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
PubChem CID130201719
Molecular FormulaC24H28ClF3N4O2
Molecular Weight496.96 g/mol
Exact Mass496.19
IUPAC Name5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
SMILESCCC(F)(F)C(=O)N1CCN(Cc2cc(F)cc(NC(=O)c3cnc(C)c(Cl)c3)c2C)CC1C
InChIInChI=1S/C24H28ClF3N4O2/c1-5-24(27,28)23(34)32-7-6-31(12-14(32)2)13-18-8-19(26)10-21(15(18)3)30-22(33)17-9-20(25)16(4)29-11-17/h8-11,14H,5-7,12-13H2,1-4H3,(H,30,33)
InChIKeySQZKZGLNOUAVHJ-UHFFFAOYSA-N
XLogP4.82
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide (CID 130201719) is 5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide is CCC(F)(F)C(=O)N1CCN(Cc2cc(F)cc(NC(=O)c3cnc(C)c(Cl)c3)c2C)CC1C.
What is the InChIKey of 5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is SQZKZGLNOUAVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N4O2/c1-5-24(27,28)23(34)32-7-6-31(12-14(32)2)13-18-8-19(26)10-21(15(18)3)30-22(33)17-9-20(25)16(4)29-11-17/h8-11,14H,5-7,12-13H2,1-4H3,(H,30,33).
What are the key properties of 5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide?
5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 496.96 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 130201719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).