1-[(4-fluoro-2-pyridinyl)methyl]-3-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea

C19H20FN5O — CID 171801164

IUPAC1-[(4-fluoro-2-pyridinyl)methyl]-3-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea
SMILESCc1nccn1[C@@H](C)c1ccc(NC(=O)NCc2cc(F)ccn2)cc1
InChIInChI=1S/C19H20FN5O/c1-13(25-10-9-21-14(25)2)15-3-5-17(6-4-15)24-19(26)23-12-18-11-16(20)7-8-22-18/h3-11,13H,12H2,1-2H3,(H2,23,24,26)/t13-/m0/s1
InChIKeyPISRYFNUSCPXTE-ZDUSSCGKSA-N
MW353.40 g/mol
LogP3.66
Rot. Bonds5

About 1-[(4-fluoro-2-pyridinyl)methyl]-3-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea

1-[(4-fluoro-2-pyridinyl)methyl]-3-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea (PubChem CID 171801164) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-[(4-fluoro-2-pyridinyl)methyl]-3-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea.

Molecular Properties

Compound Name1-[(4-fluoro-2-pyridinyl)methyl]-3-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea
PubChem CID171801164
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name1-[(4-fluoro-2-pyridinyl)methyl]-3-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea
SMILESCc1nccn1[C@@H](C)c1ccc(NC(=O)NCc2cc(F)ccn2)cc1
InChIInChI=1S/C19H20FN5O/c1-13(25-10-9-21-14(25)2)15-3-5-17(6-4-15)24-19(26)23-12-18-11-16(20)7-8-22-18/h3-11,13H,12H2,1-2H3,(H2,23,24,26)/t13-/m0/s1
InChIKeyPISRYFNUSCPXTE-ZDUSSCGKSA-N
XLogP3.66
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-2-pyridinyl)methyl]-3-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea?
The IUPAC name of 1-[(4-fluoro-2-pyridinyl)methyl]-3-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea (CID 171801164) is 1-[(4-fluoro-2-pyridinyl)methyl]-3-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea.
What is the SMILES notation for 1-[(4-fluoro-2-pyridinyl)methyl]-3-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea?
The canonical SMILES for 1-[(4-fluoro-2-pyridinyl)methyl]-3-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea is Cc1nccn1[C@@H](C)c1ccc(NC(=O)NCc2cc(F)ccn2)cc1.
What is the InChIKey of 1-[(4-fluoro-2-pyridinyl)methyl]-3-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea?
The InChIKey is PISRYFNUSCPXTE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-13(25-10-9-21-14(25)2)15-3-5-17(6-4-15)24-19(26)23-12-18-11-16(20)7-8-22-18/h3-11,13H,12H2,1-2H3,(H2,23,24,26)/t13-/m0/s1.
What are the key properties of 1-[(4-fluoro-2-pyridinyl)methyl]-3-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea?
1-[(4-fluoro-2-pyridinyl)methyl]-3-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea has a molecular weight of 353.40 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-2-pyridinyl)methyl]-3-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]urea is sourced from PubChem (CID 171801164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).