1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea

C22H25F2N7O — CID 167861465

IUPAC1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea
SMILESCC(NC(=O)Nc1ccn(-c2ncccc2F)n1)c1cc(F)ccc1N1CCN(C)CC1
InChIInChI=1S/C22H25F2N7O/c1-15(17-14-16(23)5-6-19(17)30-12-10-29(2)11-13-30)26-22(32)27-20-7-9-31(28-20)21-18(24)4-3-8-25-21/h3-9,14-15H,10-13H2,1-2H3,(H2,26,27,28,32)
InChIKeyVQZPGTQISVKWKK-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.18
Rot. Bonds5

About 1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea

1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea (PubChem CID 167861465) has the molecular formula C22H25F2N7O and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea
PubChem CID167861465
Molecular FormulaC22H25F2N7O
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea
SMILESCC(NC(=O)Nc1ccn(-c2ncccc2F)n1)c1cc(F)ccc1N1CCN(C)CC1
InChIInChI=1S/C22H25F2N7O/c1-15(17-14-16(23)5-6-19(17)30-12-10-29(2)11-13-30)26-22(32)27-20-7-9-31(28-20)21-18(24)4-3-8-25-21/h3-9,14-15H,10-13H2,1-2H3,(H2,26,27,28,32)
InChIKeyVQZPGTQISVKWKK-UHFFFAOYSA-N
XLogP3.18
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea?
The IUPAC name of 1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea (CID 167861465) is 1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea is CC(NC(=O)Nc1ccn(-c2ncccc2F)n1)c1cc(F)ccc1N1CCN(C)CC1.
What is the InChIKey of 1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea?
The InChIKey is VQZPGTQISVKWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O/c1-15(17-14-16(23)5-6-19(17)30-12-10-29(2)11-13-30)26-22(32)27-20-7-9-31(28-20)21-18(24)4-3-8-25-21/h3-9,14-15H,10-13H2,1-2H3,(H2,26,27,28,32).
What are the key properties of 1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea?
1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea has a molecular weight of 441.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-[1-(3-fluoro-2-pyridinyl)pyrazol-3-yl]urea is sourced from PubChem (CID 167861465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).