(4-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid

C22H21FN6O3 — CID 137061627

IUPAC(4-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid
SMILESO=C(O)N(c1ccc(F)cc1)c1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/C22H21FN6O3/c23-15-2-4-16(5-3-15)29(22(30)31)19-12-24-27-20(19)21-25-17-6-1-14(11-18(17)26-21)13-28-7-9-32-10-8-28/h1-6,11-12H,7-10,13H2,(H,24,27)(H,25,26)(H,30,31)
InChIKeyZCQPBDHQMCNUTK-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.74
Rot. Bonds5

About (4-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid

(4-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid (PubChem CID 137061627) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is (4-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid.

Molecular Properties

Compound Name(4-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid
PubChem CID137061627
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name(4-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid
SMILESO=C(O)N(c1ccc(F)cc1)c1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/C22H21FN6O3/c23-15-2-4-16(5-3-15)29(22(30)31)19-12-24-27-20(19)21-25-17-6-1-14(11-18(17)26-21)13-28-7-9-32-10-8-28/h1-6,11-12H,7-10,13H2,(H,24,27)(H,25,26)(H,30,31)
InChIKeyZCQPBDHQMCNUTK-UHFFFAOYSA-N
XLogP3.74
TPSA110.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium
CID 143600721
1-benzyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]piperidine-4-carboxamide
CID 136980396
1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid
CID 135475779
3-(4-fluorophenyl)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,2-oxazole-4-carboxamide
CID 136508884
(1Z,3E,5E)-4-fluoro-2-[(E)-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]hepta-1,3,5-trien-1-amine
CID 154654544
butanoic acid;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
CID 135869575
2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine
CID 170547477
N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1H-pyrrolo[1,2-a]imidazole-2-carboxamide
CID 136660705
1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
CID 136931405
4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-3H-pyridine-3-carboxamide
CID 137043145
4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
CID 44526514
4-[2-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
CID 44526500

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid?
The IUPAC name of (4-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid (CID 137061627) is (4-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid.
What is the SMILES notation for (4-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid?
The canonical SMILES for (4-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid is O=C(O)N(c1ccc(F)cc1)c1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1.
What is the InChIKey of (4-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid?
The InChIKey is ZCQPBDHQMCNUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c23-15-2-4-16(5-3-15)29(22(30)31)19-12-24-27-20(19)21-25-17-6-1-14(11-18(17)26-21)13-28-7-9-32-10-8-28/h1-6,11-12H,7-10,13H2,(H,24,27)(H,25,26)(H,30,31).
What are the key properties of (4-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid?
(4-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid has a molecular weight of 436.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid is sourced from PubChem (CID 137061627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).