N-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C26H26F3N7O2S — CID 58691417

IUPACN-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NC4CCN(C(C)C)C4)ncn3)cccc2s1
InChIInChI=1S/C26H26F3N7O2S/c1-14(2)36-10-9-16(12-36)33-24-17(7-8-21(34-24)26(27,28)29)18-11-22(31-13-30-18)38-19-5-4-6-20-23(19)35-25(39-20)32-15(3)37/h4-8,11,13-14,16H,9-10,12H2,1-3H3,(H,33,34)(H,32,35,37)
InChIKeyJGRNYRZIBNOEGF-UHFFFAOYSA-N
MW557.60 g/mol
LogP5.81
Rot. Bonds7

About N-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58691417) has the molecular formula C26H26F3N7O2S and a molecular weight of 557.60 g/mol. Its IUPAC name is N-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID58691417
Molecular FormulaC26H26F3N7O2S
Molecular Weight557.60 g/mol
Exact Mass557.18
IUPAC NameN-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NC4CCN(C(C)C)C4)ncn3)cccc2s1
InChIInChI=1S/C26H26F3N7O2S/c1-14(2)36-10-9-16(12-36)33-24-17(7-8-21(34-24)26(27,28)29)18-11-22(31-13-30-18)38-19-5-4-6-20-23(19)35-25(39-20)32-15(3)37/h4-8,11,13-14,16H,9-10,12H2,1-3H3,(H,33,34)(H,32,35,37)
InChIKeyJGRNYRZIBNOEGF-UHFFFAOYSA-N
XLogP5.81
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 58691417) is N-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NC4CCN(C(C)C)C4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is JGRNYRZIBNOEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2S/c1-14(2)36-10-9-16(12-36)33-24-17(7-8-21(34-24)26(27,28)29)18-11-22(31-13-30-18)38-19-5-4-6-20-23(19)35-25(39-20)32-15(3)37/h4-8,11,13-14,16H,9-10,12H2,1-3H3,(H,33,34)(H,32,35,37).
What are the key properties of N-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 557.60 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[2-[(1-propan-2-ylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58691417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).