4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

C27H24FN7O3S — CID 69297638

IUPAC4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)C)nn3-c3ccc4scnc4c3)c(F)c2)ccn1
InChIInChI=1S/C27H24FN7O3S/c1-15(2)21-13-25(35(34-21)16-4-7-24-22(10-16)31-14-39-24)33-27(37)32-20-6-5-17(11-19(20)28)38-18-8-9-30-23(12-18)26(36)29-3/h4-15H,1-3H3,(H,29,36)(H2,32,33,37)
InChIKeyZJYOLAQGVLKWEG-UHFFFAOYSA-N
MW545.60 g/mol
LogP5.94
Rot. Bonds7

About 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 69297638) has the molecular formula C27H24FN7O3S and a molecular weight of 545.60 g/mol. Its IUPAC name is 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
PubChem CID69297638
Molecular FormulaC27H24FN7O3S
Molecular Weight545.60 g/mol
Exact Mass545.16
IUPAC Name4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)C)nn3-c3ccc4scnc4c3)c(F)c2)ccn1
InChIInChI=1S/C27H24FN7O3S/c1-15(2)21-13-25(35(34-21)16-4-7-24-22(10-16)31-14-39-24)33-27(37)32-20-6-5-17(11-19(20)28)38-18-8-9-30-23(12-18)26(36)29-3/h4-15H,1-3H3,(H,29,36)(H2,32,33,37)
InChIKeyZJYOLAQGVLKWEG-UHFFFAOYSA-N
XLogP5.94
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 69295346
4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride
CID 67251695
N-methyl-4-[4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 69296990
1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea
CID 16730957
4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385379
4-[4-[(2,5-difluorophenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 131953293
1-[1-(4-cyanophenyl)-3-propan-2-ylpyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69298023
4-[4-[(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385310
1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea
CID 69297909
6-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 91515893
4-[4-[(4-chloro-3-propan-2-ylphenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 155808888
[3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane
CID 143712332

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (CID 69297638) is 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)C)nn3-c3ccc4scnc4c3)c(F)c2)ccn1.
What is the InChIKey of 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is ZJYOLAQGVLKWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3S/c1-15(2)21-13-25(35(34-21)16-4-7-24-22(10-16)31-14-39-24)33-27(37)32-20-6-5-17(11-19(20)28)38-18-8-9-30-23(12-18)26(36)29-3/h4-15H,1-3H3,(H,29,36)(H2,32,33,37).
What are the key properties of 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 545.60 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(1,3-benzothiazol-5-yl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 69297638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).