1-[(4-fluorophenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea

C26H26FN5OS2 — CID 10744216

IUPAC1-[(4-fluorophenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(F)cc1)Cc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C26H26FN5OS2/c1-17-13-23(34-2)24(25(29-17)35-3)30-26(33)32(15-18-7-9-21(27)10-8-18)16-19-5-4-6-20(14-19)22-11-12-28-31-22/h4-14H,15-16H2,1-3H3,(H,28,31)(H,30,33)
InChIKeySRZBOWZVGHTYNN-UHFFFAOYSA-N
MW507.66 g/mol
LogP6.60
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea

1-[(4-fluorophenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea (PubChem CID 10744216) has the molecular formula C26H26FN5OS2 and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea
PubChem CID10744216
Molecular FormulaC26H26FN5OS2
Molecular Weight507.66 g/mol
Exact Mass507.16
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(F)cc1)Cc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C26H26FN5OS2/c1-17-13-23(34-2)24(25(29-17)35-3)30-26(33)32(15-18-7-9-21(27)10-8-18)16-19-5-4-6-20(14-19)22-11-12-28-31-22/h4-14H,15-16H2,1-3H3,(H,28,31)(H,30,33)
InChIKeySRZBOWZVGHTYNN-UHFFFAOYSA-N
XLogP6.60
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea (CID 10744216) is 1-[(4-fluorophenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea is CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(F)cc1)Cc1cccc(-c2ccn[nH]2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The InChIKey is SRZBOWZVGHTYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5OS2/c1-17-13-23(34-2)24(25(29-17)35-3)30-26(33)32(15-18-7-9-21(27)10-8-18)16-19-5-4-6-20(14-19)22-11-12-28-31-22/h4-14H,15-16H2,1-3H3,(H,28,31)(H,30,33).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea?
1-[(4-fluorophenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea has a molecular weight of 507.66 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 10744216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).