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

C25H24F3N7O2S — CID 87785900

IUPACN-[4-[6-[2-[[(1R)-1-pyrrolidin-2-ylethyl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4N[C@H](C)C4CCCN4)ncn3)cccc2s1
InChIInChI=1S/C25H24F3N7O2S/c1-13(16-5-4-10-29-16)32-23-15(8-9-20(34-23)25(26,27)28)17-11-21(31-12-30-17)37-18-6-3-7-19-22(18)35-24(38-19)33-14(2)36/h3,6-9,11-13,16,29H,4-5,10H2,1-2H3,(H,32,34)(H,33,35,36)/t13-,16?/m1/s1
InChIKeyBKDLTKBVBHXPDT-JBZHPUCOSA-N
MW543.58 g/mol
LogP5.47
Rot. Bonds7

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

N-[4-[6-[2-[[(1R)-1-pyrrolidin-2-ylethyl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 87785900) has the molecular formula C25H24F3N7O2S and a molecular weight of 543.58 g/mol. Its IUPAC name is N-[4-[6-[2-[[(1R)-1-pyrrolidin-2-ylethyl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[2-[[(1R)-1-pyrrolidin-2-ylethyl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID87785900
Molecular FormulaC25H24F3N7O2S
Molecular Weight543.58 g/mol
Exact Mass543.17
IUPAC NameN-[4-[6-[2-[[(1R)-1-pyrrolidin-2-ylethyl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4N[C@H](C)C4CCCN4)ncn3)cccc2s1
InChIInChI=1S/C25H24F3N7O2S/c1-13(16-5-4-10-29-16)32-23-15(8-9-20(34-23)25(26,27)28)17-11-21(31-12-30-17)37-18-6-3-7-19-22(18)35-24(38-19)33-14(2)36/h3,6-9,11-13,16,29H,4-5,10H2,1-2H3,(H,32,34)(H,33,35,36)/t13-,16?/m1/s1
InChIKeyBKDLTKBVBHXPDT-JBZHPUCOSA-N
XLogP5.47
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[6-[2-[[(1R)-1-pyrrolidin-2-ylethyl]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-[[(1R)-1-pyrrolidin-2-ylethyl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-[2-[[(1R)-1-pyrrolidin-2-ylethyl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 87785900) is N-[4-[6-[2-[[(1R)-1-pyrrolidin-2-ylethyl]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-[[(1R)-1-pyrrolidin-2-ylethyl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-[2-[[(1R)-1-pyrrolidin-2-ylethyl]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)nc4N[C@H](C)C4CCCN4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-[2-[[(1R)-1-pyrrolidin-2-ylethyl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is BKDLTKBVBHXPDT-JBZHPUCOSA-N. The full InChI is InChI=1S/C25H24F3N7O2S/c1-13(16-5-4-10-29-16)32-23-15(8-9-20(34-23)25(26,27)28)17-11-21(31-12-30-17)37-18-6-3-7-19-22(18)35-24(38-19)33-14(2)36/h3,6-9,11-13,16,29H,4-5,10H2,1-2H3,(H,32,34)(H,33,35,36)/t13-,16?/m1/s1.
What are the key properties of N-[4-[6-[2-[[(1R)-1-pyrrolidin-2-ylethyl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-[2-[[(1R)-1-pyrrolidin-2-ylethyl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 543.58 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[2-[[(1R)-1-pyrrolidin-2-ylethyl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 87785900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).