2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide

C27H29F4N5O3S — CID 25104123

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(c2ccncc2)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C27H29F4N5O3S/c1-17-9-13-36(14-10-17)25-20(4-6-23(34-25)27(29,30)31)16-33-26(37)24(18-7-11-32-12-8-18)19-3-5-22(21(28)15-19)35-40(2,38)39/h3-8,11-12,15,17,24,35H,9-10,13-14,16H2,1-2H3,(H,33,37)
InChIKeyPBJZTEVDGWAMLB-UHFFFAOYSA-N
MW579.62 g/mol
LogP4.69
Rot. Bonds8

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide (PubChem CID 25104123) has the molecular formula C27H29F4N5O3S and a molecular weight of 579.62 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide
PubChem CID25104123
Molecular FormulaC27H29F4N5O3S
Molecular Weight579.62 g/mol
Exact Mass579.19
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(c2ccncc2)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C27H29F4N5O3S/c1-17-9-13-36(14-10-17)25-20(4-6-23(34-25)27(29,30)31)16-33-26(37)24(18-7-11-32-12-8-18)19-3-5-22(21(28)15-19)35-40(2,38)39/h3-8,11-12,15,17,24,35H,9-10,13-14,16H2,1-2H3,(H,33,37)
InChIKeyPBJZTEVDGWAMLB-UHFFFAOYSA-N
XLogP4.69
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide (CID 25104123) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(c2ccncc2)c2ccc(NS(C)(=O)=O)c(F)c2)CC1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide?
The InChIKey is PBJZTEVDGWAMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O3S/c1-17-9-13-36(14-10-17)25-20(4-6-23(34-25)27(29,30)31)16-33-26(37)24(18-7-11-32-12-8-18)19-3-5-22(21(28)15-19)35-40(2,38)39/h3-8,11-12,15,17,24,35H,9-10,13-14,16H2,1-2H3,(H,33,37).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide has a molecular weight of 579.62 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 25104123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).