carbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate

C28H26N8O5 — CID 174930375

IUPACcarbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(Oc5ccnc(C(=O)OC(N)=O)c5)ccc43)cc2)[nH]n1
InChIInChI=1S/C28H26N8O5/c1-28(2,3)23-14-24(35-34-23)33-27(39)32-16-4-6-17(7-5-16)36-15-31-20-12-18(8-9-22(20)36)40-19-10-11-30-21(13-19)25(37)41-26(29)38/h4-15H,1-3H3,(H2,29,38)(H3,32,33,34,35,39)
InChIKeyRRARHFCSVYIFFS-UHFFFAOYSA-N
MW554.57 g/mol
LogP5.11
Rot. Bonds6

About carbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate

carbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate (PubChem CID 174930375) has the molecular formula C28H26N8O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is carbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate.

Molecular Properties

Compound Namecarbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate
PubChem CID174930375
Molecular FormulaC28H26N8O5
Molecular Weight554.57 g/mol
Exact Mass554.20
IUPAC Namecarbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(Oc5ccnc(C(=O)OC(N)=O)c5)ccc43)cc2)[nH]n1
InChIInChI=1S/C28H26N8O5/c1-28(2,3)23-14-24(35-34-23)33-27(39)32-16-4-6-17(7-5-16)36-15-31-20-12-18(8-9-22(20)36)40-19-10-11-30-21(13-19)25(37)41-26(29)38/h4-15H,1-3H3,(H2,29,38)(H3,32,33,34,35,39)
InChIKeyRRARHFCSVYIFFS-UHFFFAOYSA-N
XLogP5.11
TPSA179.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea
CID 130424450
carbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 91001608
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea
CID 130424519
4-[1-[4-[[hydroxy(phenoxy)methyl]amino]phenyl]benzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 137487951
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea
CID 175590345
carbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 90869605
carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 91515123
carbamoyl 4-[4-[(3-chloro-4-piperidin-4-yloxyphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 91324843
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 159824014
carbamoyl 4-(4-aminophenoxy)pyridine-2-carboxylate
CID 90856634
1-[4-(benzimidazol-1-yl)phenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea
CID 130424613
4-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143453790

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate?
The IUPAC name of carbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate (CID 174930375) is carbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate.
What is the SMILES notation for carbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate?
The canonical SMILES for carbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate is CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(Oc5ccnc(C(=O)OC(N)=O)c5)ccc43)cc2)[nH]n1.
What is the InChIKey of carbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate?
The InChIKey is RRARHFCSVYIFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O5/c1-28(2,3)23-14-24(35-34-23)33-27(39)32-16-4-6-17(7-5-16)36-15-31-20-12-18(8-9-22(20)36)40-19-10-11-30-21(13-19)25(37)41-26(29)38/h4-15H,1-3H3,(H2,29,38)(H3,32,33,34,35,39).
What are the key properties of carbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate?
carbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate has a molecular weight of 554.57 g/mol, XLogP of 5.11, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate is sourced from PubChem (CID 174930375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).