1-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea

C27H35FN6O — CID 55994619

IUPAC1-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
SMILESCN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)NCc1ccnc(N2CCCCC2)c1
InChIInChI=1S/C27H35FN6O/c1-33(27(35)30-20-21-12-13-29-26(17-21)34-15-6-3-7-16-34)14-5-2-4-11-24-19-25(32-31-24)22-9-8-10-23(28)18-22/h8-10,12-13,17-19H,2-7,11,14-16,20H2,1H3,(H,30,35)(H,31,32)
InChIKeyLNKYKCGTUVBYTI-UHFFFAOYSA-N
MW478.62 g/mol
LogP5.16
Rot. Bonds10

About 1-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea

1-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea (PubChem CID 55994619) has the molecular formula C27H35FN6O and a molecular weight of 478.62 g/mol. Its IUPAC name is 1-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
PubChem CID55994619
Molecular FormulaC27H35FN6O
Molecular Weight478.62 g/mol
Exact Mass478.29
IUPAC Name1-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
SMILESCN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)NCc1ccnc(N2CCCCC2)c1
InChIInChI=1S/C27H35FN6O/c1-33(27(35)30-20-21-12-13-29-26(17-21)34-15-6-3-7-16-34)14-5-2-4-11-24-19-25(32-31-24)22-9-8-10-23(28)18-22/h8-10,12-13,17-19H,2-7,11,14-16,20H2,1H3,(H,30,35)(H,31,32)
InChIKeyLNKYKCGTUVBYTI-UHFFFAOYSA-N
XLogP5.16
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea (CID 55994619) is 1-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea is CN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)NCc1ccnc(N2CCCCC2)c1.
What is the InChIKey of 1-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea?
The InChIKey is LNKYKCGTUVBYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O/c1-33(27(35)30-20-21-12-13-29-26(17-21)34-15-6-3-7-16-34)14-5-2-4-11-24-19-25(32-31-24)22-9-8-10-23(28)18-22/h8-10,12-13,17-19H,2-7,11,14-16,20H2,1H3,(H,30,35)(H,31,32).
What are the key properties of 1-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea?
1-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea has a molecular weight of 478.62 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 55994619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).