2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-[(2-methylphenyl)methyl]carbamoyl]amino]benzamide

C34H36F2N6O5S — CID 66814064

IUPAC2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-[(2-methylphenyl)methyl]carbamoyl]amino]benzamide
SMILESCc1ccccc1CN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C34H36F2N6O5S/c1-22-5-3-4-6-24(22)21-42(34(44)39-31-17-28(33(37)43)29(35)18-30(31)36)26-13-15-41(16-14-26)20-23-7-12-32(38-19-23)47-27-10-8-25(9-11-27)40-48(2,45)46/h3-12,17-19,26,40H,13-16,20-21H2,1-2H3,(H2,37,43)(H,39,44)
InChIKeyUHGJJGRKVYDTDH-UHFFFAOYSA-N
MW678.76 g/mol
LogP5.63
Rot. Bonds11

About 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-[(2-methylphenyl)methyl]carbamoyl]amino]benzamide

2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-[(2-methylphenyl)methyl]carbamoyl]amino]benzamide (PubChem CID 66814064) has the molecular formula C34H36F2N6O5S and a molecular weight of 678.76 g/mol. Its IUPAC name is 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-[(2-methylphenyl)methyl]carbamoyl]amino]benzamide.

Molecular Properties

Compound Name2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-[(2-methylphenyl)methyl]carbamoyl]amino]benzamide
PubChem CID66814064
Molecular FormulaC34H36F2N6O5S
Molecular Weight678.76 g/mol
Exact Mass678.24
IUPAC Name2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-[(2-methylphenyl)methyl]carbamoyl]amino]benzamide
SMILESCc1ccccc1CN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C34H36F2N6O5S/c1-22-5-3-4-6-24(22)21-42(34(44)39-31-17-28(33(37)43)29(35)18-30(31)36)26-13-15-41(16-14-26)20-23-7-12-32(38-19-23)47-27-10-8-25(9-11-27)40-48(2,45)46/h3-12,17-19,26,40H,13-16,20-21H2,1-2H3,(H2,37,43)(H,39,44)
InChIKeyUHGJJGRKVYDTDH-UHFFFAOYSA-N
XLogP5.63
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.76
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-[(2-methylphenyl)methyl]carbamoyl]amino]benzamide?
The IUPAC name of 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-[(2-methylphenyl)methyl]carbamoyl]amino]benzamide (CID 66814064) is 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-[(2-methylphenyl)methyl]carbamoyl]amino]benzamide.
What is the SMILES notation for 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-[(2-methylphenyl)methyl]carbamoyl]amino]benzamide?
The canonical SMILES for 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-[(2-methylphenyl)methyl]carbamoyl]amino]benzamide is Cc1ccccc1CN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1.
What is the InChIKey of 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-[(2-methylphenyl)methyl]carbamoyl]amino]benzamide?
The InChIKey is UHGJJGRKVYDTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N6O5S/c1-22-5-3-4-6-24(22)21-42(34(44)39-31-17-28(33(37)43)29(35)18-30(31)36)26-13-15-41(16-14-26)20-23-7-12-32(38-19-23)47-27-10-8-25(9-11-27)40-48(2,45)46/h3-12,17-19,26,40H,13-16,20-21H2,1-2H3,(H2,37,43)(H,39,44).
What are the key properties of 2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-[(2-methylphenyl)methyl]carbamoyl]amino]benzamide?
2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-[(2-methylphenyl)methyl]carbamoyl]amino]benzamide has a molecular weight of 678.76 g/mol, XLogP of 5.63, 11 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)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-[(2-methylphenyl)methyl]carbamoyl]amino]benzamide is sourced from PubChem (CID 66814064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).