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

C35H37F3N6O5S — CID 71589927

IUPAC2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[2-methyl-6-[4-(propan-2-ylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)C(C)C)cc2)ccc1CN1CCC(N(C(=O)Nc2cc(C(N)=O)c(F)cc2F)c2cccc(F)c2)CC1
InChIInChI=1S/C35H37F3N6O5S/c1-21(2)50(47,48)42-25-8-10-28(11-9-25)49-33-12-7-23(22(3)40-33)20-43-15-13-26(14-16-43)44(27-6-4-5-24(36)17-27)35(46)41-32-18-29(34(39)45)30(37)19-31(32)38/h4-12,17-19,21,26,42H,13-16,20H2,1-3H3,(H2,39,45)(H,41,46)
InChIKeyAJOFKBARIFPKQS-UHFFFAOYSA-N
MW710.78 g/mol
LogP6.55
Rot. Bonds11

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

2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[2-methyl-6-[4-(propan-2-ylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide (PubChem CID 71589927) has the molecular formula C35H37F3N6O5S and a molecular weight of 710.78 g/mol. Its IUPAC name is 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[2-methyl-6-[4-(propan-2-ylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide.

Molecular Properties

Compound Name2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[2-methyl-6-[4-(propan-2-ylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
PubChem CID71589927
Molecular FormulaC35H37F3N6O5S
Molecular Weight710.78 g/mol
Exact Mass710.25
IUPAC Name2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[2-methyl-6-[4-(propan-2-ylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
SMILESCc1nc(Oc2ccc(NS(=O)(=O)C(C)C)cc2)ccc1CN1CCC(N(C(=O)Nc2cc(C(N)=O)c(F)cc2F)c2cccc(F)c2)CC1
InChIInChI=1S/C35H37F3N6O5S/c1-21(2)50(47,48)42-25-8-10-28(11-9-25)49-33-12-7-23(22(3)40-33)20-43-15-13-26(14-16-43)44(27-6-4-5-24(36)17-27)35(46)41-32-18-29(34(39)45)30(37)19-31(32)38/h4-12,17-19,21,26,42H,13-16,20H2,1-3H3,(H2,39,45)(H,41,46)
InChIKeyAJOFKBARIFPKQS-UHFFFAOYSA-N
XLogP6.55
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.78
LogP ≤ 56.55
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-[[(3-fluorophenyl)-[1-[[2-methyl-6-[4-(propan-2-ylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide?
The IUPAC name of 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[2-methyl-6-[4-(propan-2-ylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide (CID 71589927) is 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[2-methyl-6-[4-(propan-2-ylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide.
What is the SMILES notation for 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[2-methyl-6-[4-(propan-2-ylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide?
The canonical SMILES for 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[2-methyl-6-[4-(propan-2-ylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide is Cc1nc(Oc2ccc(NS(=O)(=O)C(C)C)cc2)ccc1CN1CCC(N(C(=O)Nc2cc(C(N)=O)c(F)cc2F)c2cccc(F)c2)CC1.
What is the InChIKey of 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[2-methyl-6-[4-(propan-2-ylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide?
The InChIKey is AJOFKBARIFPKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N6O5S/c1-21(2)50(47,48)42-25-8-10-28(11-9-25)49-33-12-7-23(22(3)40-33)20-43-15-13-26(14-16-43)44(27-6-4-5-24(36)17-27)35(46)41-32-18-29(34(39)45)30(37)19-31(32)38/h4-12,17-19,21,26,42H,13-16,20H2,1-3H3,(H2,39,45)(H,41,46).
What are the key properties of 2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[2-methyl-6-[4-(propan-2-ylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide?
2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[2-methyl-6-[4-(propan-2-ylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide has a molecular weight of 710.78 g/mol, XLogP of 6.55, 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-[[(3-fluorophenyl)-[1-[[2-methyl-6-[4-(propan-2-ylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide is sourced from PubChem (CID 71589927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).