2-[2,4-difluoro-5-[1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]phenyl]acetamide

C33H42F2N6O5S — CID 142688587

IUPAC2-[2,4-difluoro-5-[1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]phenyl]acetamide
SMILESCCCCC(NC(=O)Nc1cc(CC(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3C)nc2)CC1
InChIInChI=1S/C33H42F2N6O5S/c1-4-5-6-28(38-33(43)39-29-16-24(17-31(36)42)26(34)18-27(29)35)23-11-13-41(14-12-23)20-22-7-10-32(37-19-22)46-30-9-8-25(15-21(30)2)40-47(3,44)45/h7-10,15-16,18-19,23,28,40H,4-6,11-14,17,20H2,1-3H3,(H2,36,42)(H2,38,39,43)
InChIKeyAVGJBGBXMWJCBN-UHFFFAOYSA-N
MW672.80 g/mol
LogP5.45
Rot. Bonds14

About 2-[2,4-difluoro-5-[1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]phenyl]acetamide

2-[2,4-difluoro-5-[1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]phenyl]acetamide (PubChem CID 142688587) has the molecular formula C33H42F2N6O5S and a molecular weight of 672.80 g/mol. Its IUPAC name is 2-[2,4-difluoro-5-[1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]phenyl]acetamide.

Molecular Properties

Compound Name2-[2,4-difluoro-5-[1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]phenyl]acetamide
PubChem CID142688587
Molecular FormulaC33H42F2N6O5S
Molecular Weight672.80 g/mol
Exact Mass672.29
IUPAC Name2-[2,4-difluoro-5-[1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]phenyl]acetamide
SMILESCCCCC(NC(=O)Nc1cc(CC(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3C)nc2)CC1
InChIInChI=1S/C33H42F2N6O5S/c1-4-5-6-28(38-33(43)39-29-16-24(17-31(36)42)26(34)18-27(29)35)23-11-13-41(14-12-23)20-22-7-10-32(37-19-22)46-30-9-8-25(15-21(30)2)40-47(3,44)45/h7-10,15-16,18-19,23,28,40H,4-6,11-14,17,20H2,1-3H3,(H2,36,42)(H2,38,39,43)
InChIKeyAVGJBGBXMWJCBN-UHFFFAOYSA-N
XLogP5.45
TPSA155.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.80
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-difluoro-5-[1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]phenyl]acetamide?
The IUPAC name of 2-[2,4-difluoro-5-[1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]phenyl]acetamide (CID 142688587) is 2-[2,4-difluoro-5-[1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]phenyl]acetamide.
What is the SMILES notation for 2-[2,4-difluoro-5-[1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]phenyl]acetamide?
The canonical SMILES for 2-[2,4-difluoro-5-[1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]phenyl]acetamide is CCCCC(NC(=O)Nc1cc(CC(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3C)nc2)CC1.
What is the InChIKey of 2-[2,4-difluoro-5-[1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]phenyl]acetamide?
The InChIKey is AVGJBGBXMWJCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N6O5S/c1-4-5-6-28(38-33(43)39-29-16-24(17-31(36)42)26(34)18-27(29)35)23-11-13-41(14-12-23)20-22-7-10-32(37-19-22)46-30-9-8-25(15-21(30)2)40-47(3,44)45/h7-10,15-16,18-19,23,28,40H,4-6,11-14,17,20H2,1-3H3,(H2,36,42)(H2,38,39,43).
What are the key properties of 2-[2,4-difluoro-5-[1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]phenyl]acetamide?
2-[2,4-difluoro-5-[1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]phenyl]acetamide has a molecular weight of 672.80 g/mol, XLogP of 5.45, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-difluoro-5-[1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]phenyl]acetamide is sourced from PubChem (CID 142688587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).