(2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium

C22H22F2N7O2+ — CID 143600721

IUPAC(2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium
SMILESO=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)[NH2+]c1ccc(F)cc1F
InChIInChI=1S/C22H21F2N7O2/c23-14-2-4-16(15(24)10-14)28-22(32)29-19-11-25-30-20(19)21-26-17-3-1-13(9-18(17)27-21)12-31-5-7-33-8-6-31/h1-4,9-11H,5-8,12H2,(H,25,30)(H,26,27)(H2,28,29,32)/p+1
InChIKeyFWONIFJECAWLLS-UHFFFAOYSA-O
MW454.46 g/mol
LogP2.49
Rot. Bonds5

About (2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium

(2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium (PubChem CID 143600721) has the molecular formula C22H22F2N7O2+ and a molecular weight of 454.46 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium
PubChem CID143600721
Molecular FormulaC22H22F2N7O2+
Molecular Weight454.46 g/mol
Exact Mass454.18
IUPAC Name(2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium
SMILESO=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)[NH2+]c1ccc(F)cc1F
InChIInChI=1S/C22H21F2N7O2/c23-14-2-4-16(15(24)10-14)28-22(32)29-19-11-25-30-20(19)21-26-17-3-1-13(9-18(17)27-21)12-31-5-7-33-8-6-31/h1-4,9-11H,5-8,12H2,(H,25,30)(H,26,27)(H2,28,29,32)/p+1
InChIKeyFWONIFJECAWLLS-UHFFFAOYSA-O
XLogP2.49
TPSA115.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,2-oxazole-4-carboxamide
CID 136508884
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
1-benzyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]piperidine-4-carboxamide
CID 136980396
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-fluorophenyl)-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamic acid
CID 137061627
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
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
2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide
CID 136501304
2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide
CID 136508885
1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine
CID 141451266

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium?
The IUPAC name of (2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium (CID 143600721) is (2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium.
What is the SMILES notation for (2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium?
The canonical SMILES for (2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium is O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)[NH2+]c1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium?
The InChIKey is FWONIFJECAWLLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21F2N7O2/c23-14-2-4-16(15(24)10-14)28-22(32)29-19-11-25-30-20(19)21-26-17-3-1-13(9-18(17)27-21)12-31-5-7-33-8-6-31/h1-4,9-11H,5-8,12H2,(H,25,30)(H,26,27)(H2,28,29,32)/p+1.
What are the key properties of (2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium?
(2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium has a molecular weight of 454.46 g/mol, XLogP of 2.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium is sourced from PubChem (CID 143600721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).