3-[5-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,1-di(propan-2-yl)urea

C22H32FN7O2 — CID 135617036

IUPAC3-[5-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)Nc1cn[nH]c1-c1nc2cc(OCCCN(C)C)c(F)cc2[nH]1)C(C)C
InChIInChI=1S/C22H32FN7O2/c1-13(2)30(14(3)4)22(31)27-18-12-24-28-20(18)21-25-16-10-15(23)19(11-17(16)26-21)32-9-7-8-29(5)6/h10-14H,7-9H2,1-6H3,(H,24,28)(H,25,26)(H,27,31)
InChIKeyXCKMPQWPGHTSHA-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.07
Rot. Bonds9

About 3-[5-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,1-di(propan-2-yl)urea

3-[5-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,1-di(propan-2-yl)urea (PubChem CID 135617036) has the molecular formula C22H32FN7O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-[5-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-[5-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,1-di(propan-2-yl)urea
PubChem CID135617036
Molecular FormulaC22H32FN7O2
Molecular Weight445.54 g/mol
Exact Mass445.26
IUPAC Name3-[5-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)Nc1cn[nH]c1-c1nc2cc(OCCCN(C)C)c(F)cc2[nH]1)C(C)C
InChIInChI=1S/C22H32FN7O2/c1-13(2)30(14(3)4)22(31)27-18-12-24-28-20(18)21-25-16-10-15(23)19(11-17(16)26-21)32-9-7-8-29(5)6/h10-14H,7-9H2,1-6H3,(H,24,28)(H,25,26)(H,27,31)
InChIKeyXCKMPQWPGHTSHA-UHFFFAOYSA-N
XLogP4.07
TPSA102.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[5-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-[5-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,1-di(propan-2-yl)urea (CID 135617036) is 3-[5-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-[5-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-[5-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,1-di(propan-2-yl)urea is CC(C)N(C(=O)Nc1cn[nH]c1-c1nc2cc(OCCCN(C)C)c(F)cc2[nH]1)C(C)C.
What is the InChIKey of 3-[5-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,1-di(propan-2-yl)urea?
The InChIKey is XCKMPQWPGHTSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN7O2/c1-13(2)30(14(3)4)22(31)27-18-12-24-28-20(18)21-25-16-10-15(23)19(11-17(16)26-21)32-9-7-8-29(5)6/h10-14H,7-9H2,1-6H3,(H,24,28)(H,25,26)(H,27,31).
What are the key properties of 3-[5-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,1-di(propan-2-yl)urea?
3-[5-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,1-di(propan-2-yl)urea has a molecular weight of 445.54 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 135617036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).