2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide

C36H40FN7O6S — CID 67335235

IUPAC2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide
SMILESCc1ccc(N(C(=O)Nc2ccc(F)c(C(N)=O)c2)C2CCN(Cc3ccc(Oc4ccc(S(=O)(=O)N5CCC(O)CC5)cc4)nc3)CC2)nc1
InChIInChI=1S/C36H40FN7O6S/c1-24-2-10-33(39-21-24)44(36(47)41-26-4-9-32(37)31(20-26)35(38)46)27-12-16-42(17-13-27)23-25-3-11-34(40-22-25)50-29-5-7-30(8-6-29)51(48,49)43-18-14-28(45)15-19-43/h2-11,20-22,27-28,45H,12-19,23H2,1H3,(H2,38,46)(H,41,47)
InChIKeyIOQXPQFGFXLLRO-UHFFFAOYSA-N
MW717.82 g/mol
LogP4.66
Rot. Bonds10

About 2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide

2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide (PubChem CID 67335235) has the molecular formula C36H40FN7O6S and a molecular weight of 717.82 g/mol. Its IUPAC name is 2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide
PubChem CID67335235
Molecular FormulaC36H40FN7O6S
Molecular Weight717.82 g/mol
Exact Mass717.27
IUPAC Name2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide
SMILESCc1ccc(N(C(=O)Nc2ccc(F)c(C(N)=O)c2)C2CCN(Cc3ccc(Oc4ccc(S(=O)(=O)N5CCC(O)CC5)cc4)nc3)CC2)nc1
InChIInChI=1S/C36H40FN7O6S/c1-24-2-10-33(39-21-24)44(36(47)41-26-4-9-32(37)31(20-26)35(38)46)27-12-16-42(17-13-27)23-25-3-11-34(40-22-25)50-29-5-7-30(8-6-29)51(48,49)43-18-14-28(45)15-19-43/h2-11,20-22,27-28,45H,12-19,23H2,1H3,(H2,38,46)(H,41,47)
InChIKeyIOQXPQFGFXLLRO-UHFFFAOYSA-N
XLogP4.66
TPSA171.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.82
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide?
The IUPAC name of 2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide (CID 67335235) is 2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide.
What is the SMILES notation for 2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide?
The canonical SMILES for 2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide is Cc1ccc(N(C(=O)Nc2ccc(F)c(C(N)=O)c2)C2CCN(Cc3ccc(Oc4ccc(S(=O)(=O)N5CCC(O)CC5)cc4)nc3)CC2)nc1.
What is the InChIKey of 2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide?
The InChIKey is IOQXPQFGFXLLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN7O6S/c1-24-2-10-33(39-21-24)44(36(47)41-26-4-9-32(37)31(20-26)35(38)46)27-12-16-42(17-13-27)23-25-3-11-34(40-22-25)50-29-5-7-30(8-6-29)51(48,49)43-18-14-28(45)15-19-43/h2-11,20-22,27-28,45H,12-19,23H2,1H3,(H2,38,46)(H,41,47).
What are the key properties of 2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide?
2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide has a molecular weight of 717.82 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[[1-[[6-[4-(4-hydroxypiperidin-1-yl)sulfonylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(5-methyl-2-pyridinyl)carbamoyl]amino]benzamide is sourced from PubChem (CID 67335235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).