1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol

C30H41FN4O2S — CID 139386931

IUPAC1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol
SMILESCCNCC[C@@H](Oc1ccccc1CCN1CC[C@@H](N(c2cccnc2)C(O)CC)[C@@H](F)C1)c1cccs1
InChIInChI=1S/C30H41FN4O2S/c1-3-30(36)35(24-10-7-16-33-21-24)26-15-19-34(22-25(26)31)18-14-23-9-5-6-11-27(23)37-28(13-17-32-4-2)29-12-8-20-38-29/h5-12,16,20-21,25-26,28,30,32,36H,3-4,13-15,17-19,22H2,1-2H3/t25-,26+,28+,30?/m0/s1
InChIKeyMXCJJJGLCZLRHZ-GCVMCKRSSA-N
MW540.75 g/mol
LogP5.45
Rot. Bonds14

About 1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol

1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol (PubChem CID 139386931) has the molecular formula C30H41FN4O2S and a molecular weight of 540.75 g/mol. Its IUPAC name is 1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol.

Molecular Properties

Compound Name1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol
PubChem CID139386931
Molecular FormulaC30H41FN4O2S
Molecular Weight540.75 g/mol
Exact Mass540.29
IUPAC Name1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol
SMILESCCNCC[C@@H](Oc1ccccc1CCN1CC[C@@H](N(c2cccnc2)C(O)CC)[C@@H](F)C1)c1cccs1
InChIInChI=1S/C30H41FN4O2S/c1-3-30(36)35(24-10-7-16-33-21-24)26-15-19-34(22-25(26)31)18-14-23-9-5-6-11-27(23)37-28(13-17-32-4-2)29-12-8-20-38-29/h5-12,16,20-21,25-26,28,30,32,36H,3-4,13-15,17-19,22H2,1-2H3/t25-,26+,28+,30?/m0/s1
InChIKeyMXCJJJGLCZLRHZ-GCVMCKRSSA-N
XLogP5.45
TPSA60.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol?
The IUPAC name of 1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol (CID 139386931) is 1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol.
What is the SMILES notation for 1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol?
The canonical SMILES for 1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol is CCNCC[C@@H](Oc1ccccc1CCN1CC[C@@H](N(c2cccnc2)C(O)CC)[C@@H](F)C1)c1cccs1.
What is the InChIKey of 1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol?
The InChIKey is MXCJJJGLCZLRHZ-GCVMCKRSSA-N. The full InChI is InChI=1S/C30H41FN4O2S/c1-3-30(36)35(24-10-7-16-33-21-24)26-15-19-34(22-25(26)31)18-14-23-9-5-6-11-27(23)37-28(13-17-32-4-2)29-12-8-20-38-29/h5-12,16,20-21,25-26,28,30,32,36H,3-4,13-15,17-19,22H2,1-2H3/t25-,26+,28+,30?/m0/s1.
What are the key properties of 1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol?
1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol has a molecular weight of 540.75 g/mol, XLogP of 5.45, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4R)-1-[2-[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-3-fluoropiperidin-4-yl]-pyridin-3-ylamino]propan-1-ol is sourced from PubChem (CID 139386931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).