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

C35H42F3N7O5S — CID 87072010

IUPAC[[1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC2CN(c3ncc(OCC[C@@H](C)C4CCN(c5nc(C(C)C)no5)CC4)cn3)CC2c2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C35H42F3N7O5S/c1-21(2)33-41-35(49-43-33)44-12-9-24(10-13-44)23(4)11-14-48-25-17-39-34(40-18-25)45-19-28(27-15-30(37)31(38)16-29(27)36)32(20-45)42-50-51(46,47)26-7-5-22(3)6-8-26/h5-8,15-18,21,23-24,28,32,42H,9-14,19-20H2,1-4H3/t23-,28?,32?/m1/s1
InChIKeyCPRAEMHXZXHQNP-VKRMKGBUSA-N
MW729.83 g/mol
LogP5.91
Rot. Bonds13

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

[[1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate (PubChem CID 87072010) has the molecular formula C35H42F3N7O5S and a molecular weight of 729.83 g/mol. Its IUPAC name is [[1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate
PubChem CID87072010
Molecular FormulaC35H42F3N7O5S
Molecular Weight729.83 g/mol
Exact Mass729.29
IUPAC Name[[1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC2CN(c3ncc(OCC[C@@H](C)C4CCN(c5nc(C(C)C)no5)CC4)cn3)CC2c2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C35H42F3N7O5S/c1-21(2)33-41-35(49-43-33)44-12-9-24(10-13-44)23(4)11-14-48-25-17-39-34(40-18-25)45-19-28(27-15-30(37)31(38)16-29(27)36)32(20-45)42-50-51(46,47)26-7-5-22(3)6-8-26/h5-8,15-18,21,23-24,28,32,42H,9-14,19-20H2,1-4H3/t23-,28?,32?/m1/s1
InChIKeyCPRAEMHXZXHQNP-VKRMKGBUSA-N
XLogP5.91
TPSA135.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.83
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [[1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate (CID 87072010) is [[1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)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)CC2c2cc(F)c(F)cc2F)cc1.
What is the InChIKey of [[1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate?
The InChIKey is CPRAEMHXZXHQNP-VKRMKGBUSA-N. The full InChI is InChI=1S/C35H42F3N7O5S/c1-21(2)33-41-35(49-43-33)44-12-9-24(10-13-44)23(4)11-14-48-25-17-39-34(40-18-25)45-19-28(27-15-30(37)31(38)16-29(27)36)32(20-45)42-50-51(46,47)26-7-5-22(3)6-8-26/h5-8,15-18,21,23-24,28,32,42H,9-14,19-20H2,1-4H3/t23-,28?,32?/m1/s1.
What are the key properties of [[1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate?
[[1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate has a molecular weight of 729.83 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 87072010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).