2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride

C33H43ClF2N6O5S — CID 66814252

IUPAC2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride
SMILESCCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3c(C)cc(NS(C)(=O)=O)cc3C)nc2)CC1.Cl
InChIInChI=1S/C33H42F2N6O5S.ClH/c1-5-6-7-12-41(33(43)38-29-17-26(32(36)42)27(34)18-28(29)35)25-10-13-40(14-11-25)20-23-8-9-30(37-19-23)46-31-21(2)15-24(16-22(31)3)39-47(4,44)45;/h8-9,15-19,25,39H,5-7,10-14,20H2,1-4H3,(H2,36,42)(H,38,43);1H
InChIKeyGIGLNNJMPYYUBU-UHFFFAOYSA-N
MW709.26 g/mol
LogP6.35
Rot. Bonds13

About 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride

2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride (PubChem CID 66814252) has the molecular formula C33H43ClF2N6O5S and a molecular weight of 709.26 g/mol. Its IUPAC name is 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride.

Molecular Properties

Compound Name2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride
PubChem CID66814252
Molecular FormulaC33H43ClF2N6O5S
Molecular Weight709.26 g/mol
Exact Mass708.27
IUPAC Name2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride
SMILESCCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3c(C)cc(NS(C)(=O)=O)cc3C)nc2)CC1.Cl
InChIInChI=1S/C33H42F2N6O5S.ClH/c1-5-6-7-12-41(33(43)38-29-17-26(32(36)42)27(34)18-28(29)35)25-10-13-40(14-11-25)20-23-8-9-30(37-19-23)46-31-21(2)15-24(16-22(31)3)39-47(4,44)45;/h8-9,15-19,25,39H,5-7,10-14,20H2,1-4H3,(H2,36,42)(H,38,43);1H
InChIKeyGIGLNNJMPYYUBU-UHFFFAOYSA-N
XLogP6.35
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.26
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride?
The IUPAC name of 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride (CID 66814252) is 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride.
What is the SMILES notation for 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride?
The canonical SMILES for 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride is CCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3c(C)cc(NS(C)(=O)=O)cc3C)nc2)CC1.Cl.
What is the InChIKey of 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride?
The InChIKey is GIGLNNJMPYYUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N6O5S.ClH/c1-5-6-7-12-41(33(43)38-29-17-26(32(36)42)27(34)18-28(29)35)25-10-13-40(14-11-25)20-23-8-9-30(37-19-23)46-31-21(2)15-24(16-22(31)3)39-47(4,44)45;/h8-9,15-19,25,39H,5-7,10-14,20H2,1-4H3,(H2,36,42)(H,38,43);1H.
What are the key properties of 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride?
2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride has a molecular weight of 709.26 g/mol, XLogP of 6.35, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride is sourced from PubChem (CID 66814252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).