[[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate

C35H43F2N7O5S — CID 87071625

IUPAC[[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC2CN(c3ncc(OCC[C@@H](C)C4CCN(c5nc(C(C)C)no5)CC4)cn3)CC2c2ccc(F)cc2F)cc1
InChIInChI=1S/C35H43F2N7O5S/c1-22(2)33-40-35(48-42-33)43-14-11-25(12-15-43)24(4)13-16-47-27-18-38-34(39-19-27)44-20-30(29-10-7-26(36)17-31(29)37)32(21-44)41-49-50(45,46)28-8-5-23(3)6-9-28/h5-10,17-19,22,24-25,30,32,41H,11-16,20-21H2,1-4H3/t24-,30?,32?/m1/s1
InChIKeyRAYLPBLRGBENBO-QUGXUKSWSA-N
MW711.84 g/mol
LogP5.77
Rot. Bonds13

About [[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate

[[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate (PubChem CID 87071625) has the molecular formula C35H43F2N7O5S and a molecular weight of 711.84 g/mol. Its IUPAC name is [[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate
PubChem CID87071625
Molecular FormulaC35H43F2N7O5S
Molecular Weight711.84 g/mol
Exact Mass711.30
IUPAC Name[[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC2CN(c3ncc(OCC[C@@H](C)C4CCN(c5nc(C(C)C)no5)CC4)cn3)CC2c2ccc(F)cc2F)cc1
InChIInChI=1S/C35H43F2N7O5S/c1-22(2)33-40-35(48-42-33)43-14-11-25(12-15-43)24(4)13-16-47-27-18-38-34(39-19-27)44-20-30(29-10-7-26(36)17-31(29)37)32(21-44)41-49-50(45,46)28-8-5-23(3)6-9-28/h5-10,17-19,22,24-25,30,32,41H,11-16,20-21H2,1-4H3/t24-,30?,32?/m1/s1
InChIKeyRAYLPBLRGBENBO-QUGXUKSWSA-N
XLogP5.77
TPSA135.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.84
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate (CID 87071625) is [[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ONC2CN(c3ncc(OCC[C@@H](C)C4CCN(c5nc(C(C)C)no5)CC4)cn3)CC2c2ccc(F)cc2F)cc1.
What is the InChIKey of [[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate?
The InChIKey is RAYLPBLRGBENBO-QUGXUKSWSA-N. The full InChI is InChI=1S/C35H43F2N7O5S/c1-22(2)33-40-35(48-42-33)43-14-11-25(12-15-43)24(4)13-16-47-27-18-38-34(39-19-27)44-20-30(29-10-7-26(36)17-31(29)37)32(21-44)41-49-50(45,46)28-8-5-23(3)6-9-28/h5-10,17-19,22,24-25,30,32,41H,11-16,20-21H2,1-4H3/t24-,30?,32?/m1/s1.
What are the key properties of [[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate?
[[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate has a molecular weight of 711.84 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2,4-difluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 87071625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).