4-[4-[[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

C28H27FN8O3 — CID 69295914

IUPAC4-[4-[[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4nc[nH]c4c3)c(F)c2)ccn1
InChIInChI=1S/C28H27FN8O3/c1-28(2,3)37-14-24(25(36-37)16-5-7-21-22(11-16)33-15-32-21)35-27(39)34-20-8-6-17(12-19(20)29)40-18-9-10-31-23(13-18)26(38)30-4/h5-15H,1-4H3,(H,30,38)(H,32,33)(H2,34,35,39)
InChIKeyWBIHCFSCYOKAGJ-UHFFFAOYSA-N
MW542.58 g/mol
LogP5.51
Rot. Bonds6

About 4-[4-[[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 69295914) has the molecular formula C28H27FN8O3 and a molecular weight of 542.58 g/mol. Its IUPAC name is 4-[4-[[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
PubChem CID69295914
Molecular FormulaC28H27FN8O3
Molecular Weight542.58 g/mol
Exact Mass542.22
IUPAC Name4-[4-[[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4nc[nH]c4c3)c(F)c2)ccn1
InChIInChI=1S/C28H27FN8O3/c1-28(2,3)37-14-24(25(36-37)16-5-7-21-22(11-16)33-15-32-21)35-27(39)34-20-8-6-17(12-19(20)29)40-18-9-10-31-23(13-18)26(38)30-4/h5-15H,1-4H3,(H,30,38)(H,32,33)(H2,34,35,39)
InChIKeyWBIHCFSCYOKAGJ-UHFFFAOYSA-N
XLogP5.51
TPSA138.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69296978
1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69295495
1-[1-tert-butyl-3-(3-cyanophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297731
4-[4-[(2,5-difluorophenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 131953293
1-[1-tert-butyl-3-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297119
4-[4-[(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385310
4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385379
4-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 155813764
1-[1-tert-butyl-3-(4-cyanophenyl)pyrazol-4-yl]-3-[4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297785
4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10436350
4-[4-[(4-chloro-3-propan-2-ylphenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 155808888
1-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69294666

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (CID 69295914) is 4-[4-[[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4nc[nH]c4c3)c(F)c2)ccn1.
What is the InChIKey of 4-[4-[[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is WBIHCFSCYOKAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O3/c1-28(2,3)37-14-24(25(36-37)16-5-7-21-22(11-16)33-15-32-21)35-27(39)34-20-8-6-17(12-19(20)29)40-18-9-10-31-23(13-18)26(38)30-4/h5-15H,1-4H3,(H,30,38)(H,32,33)(H2,34,35,39).
What are the key properties of 4-[4-[[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 542.58 g/mol, XLogP of 5.51, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 69295914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).