2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide

C25H16F4N6O3S — CID 164607383

IUPAC2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1Oc1ccc(CC(=O)Nc2nc3cc(-c4cc(C(F)(F)F)[nH]n4)ccc3s2)cc1F
InChIInChI=1S/C25H16F4N6O3S/c26-15-8-12(3-5-18(15)38-23-14(22(30)37)2-1-7-31-23)9-21(36)33-24-32-17-10-13(4-6-19(17)39-24)16-11-20(35-34-16)25(27,28)29/h1-8,10-11H,9H2,(H2,30,37)(H,34,35)(H,32,33,36)
InChIKeyZMDZWWMNXYAKPN-UHFFFAOYSA-N
MW556.50 g/mol
LogP5.31
Rot. Bonds7

About 2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide

2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide (PubChem CID 164607383) has the molecular formula C25H16F4N6O3S and a molecular weight of 556.50 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide
PubChem CID164607383
Molecular FormulaC25H16F4N6O3S
Molecular Weight556.50 g/mol
Exact Mass556.09
IUPAC Name2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1Oc1ccc(CC(=O)Nc2nc3cc(-c4cc(C(F)(F)F)[nH]n4)ccc3s2)cc1F
InChIInChI=1S/C25H16F4N6O3S/c26-15-8-12(3-5-18(15)38-23-14(22(30)37)2-1-7-31-23)9-21(36)33-24-32-17-10-13(4-6-19(17)39-24)16-11-20(35-34-16)25(27,28)29/h1-8,10-11H,9H2,(H2,30,37)(H,34,35)(H,32,33,36)
InChIKeyZMDZWWMNXYAKPN-UHFFFAOYSA-N
XLogP5.31
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide?
The IUPAC name of 2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide (CID 164607383) is 2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide is NC(=O)c1cccnc1Oc1ccc(CC(=O)Nc2nc3cc(-c4cc(C(F)(F)F)[nH]n4)ccc3s2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide?
The InChIKey is ZMDZWWMNXYAKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N6O3S/c26-15-8-12(3-5-18(15)38-23-14(22(30)37)2-1-7-31-23)9-21(36)33-24-32-17-10-13(4-6-19(17)39-24)16-11-20(35-34-16)25(27,28)29/h1-8,10-11H,9H2,(H2,30,37)(H,34,35)(H,32,33,36).
What are the key properties of 2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide?
2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide has a molecular weight of 556.50 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-oxo-2-[[5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,3-benzothiazol-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 164607383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).