3-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]sulfanyl-N-(4-fluorophenyl)propanamide

C22H23ClFN5O2S — CID 90307193

IUPAC3-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]sulfanyl-N-(4-fluorophenyl)propanamide
SMILESCCN(C(=O)CCSCCC(=O)Nc1ccc(F)cc1)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C22H23ClFN5O2S/c1-2-28(19-15-29(27-22(19)23)18-4-3-11-25-14-18)21(31)10-13-32-12-9-20(30)26-17-7-5-16(24)6-8-17/h3-8,11,14-15H,2,9-10,12-13H2,1H3,(H,26,30)
InChIKeyFVFZNCSNAYYHSV-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.56
Rot. Bonds10

About 3-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]sulfanyl-N-(4-fluorophenyl)propanamide

3-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]sulfanyl-N-(4-fluorophenyl)propanamide (PubChem CID 90307193) has the molecular formula C22H23ClFN5O2S and a molecular weight of 475.98 g/mol. Its IUPAC name is 3-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]sulfanyl-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]sulfanyl-N-(4-fluorophenyl)propanamide
PubChem CID90307193
Molecular FormulaC22H23ClFN5O2S
Molecular Weight475.98 g/mol
Exact Mass475.12
IUPAC Name3-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]sulfanyl-N-(4-fluorophenyl)propanamide
SMILESCCN(C(=O)CCSCCC(=O)Nc1ccc(F)cc1)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C22H23ClFN5O2S/c1-2-28(19-15-29(27-22(19)23)18-4-3-11-25-14-18)21(31)10-13-32-12-9-20(30)26-17-7-5-16(24)6-8-17/h3-8,11,14-15H,2,9-10,12-13H2,1H3,(H,26,30)
InChIKeyFVFZNCSNAYYHSV-UHFFFAOYSA-N
XLogP4.56
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]sulfanyl-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]sulfanyl-N-(4-fluorophenyl)propanamide (CID 90307193) is 3-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]sulfanyl-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]sulfanyl-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]sulfanyl-N-(4-fluorophenyl)propanamide is CCN(C(=O)CCSCCC(=O)Nc1ccc(F)cc1)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of 3-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]sulfanyl-N-(4-fluorophenyl)propanamide?
The InChIKey is FVFZNCSNAYYHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O2S/c1-2-28(19-15-29(27-22(19)23)18-4-3-11-25-14-18)21(31)10-13-32-12-9-20(30)26-17-7-5-16(24)6-8-17/h3-8,11,14-15H,2,9-10,12-13H2,1H3,(H,26,30).
What are the key properties of 3-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]sulfanyl-N-(4-fluorophenyl)propanamide?
3-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]sulfanyl-N-(4-fluorophenyl)propanamide has a molecular weight of 475.98 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]sulfanyl-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 90307193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).