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

C24H22F3N7O2S — CID 58691368

IUPACN-[4-[6-[2-[[(2R)-pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NC[C@H]4CCCN4)ncn3)cccc2s1
InChIInChI=1S/C24H22F3N7O2S/c1-13(35)32-23-34-21-17(5-2-6-18(21)37-23)36-20-10-16(30-12-31-20)15-7-8-19(24(25,26)27)33-22(15)29-11-14-4-3-9-28-14/h2,5-8,10,12,14,28H,3-4,9,11H2,1H3,(H,29,33)(H,32,34,35)/t14-/m1/s1
InChIKeyDSJRAUBLZBVZBZ-CQSZACIVSA-N
MW529.55 g/mol
LogP5.08
Rot. Bonds7

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

N-[4-[6-[2-[[(2R)-pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58691368) has the molecular formula C24H22F3N7O2S and a molecular weight of 529.55 g/mol. Its IUPAC name is N-[4-[6-[2-[[(2R)-pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[2-[[(2R)-pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID58691368
Molecular FormulaC24H22F3N7O2S
Molecular Weight529.55 g/mol
Exact Mass529.15
IUPAC NameN-[4-[6-[2-[[(2R)-pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NC[C@H]4CCCN4)ncn3)cccc2s1
InChIInChI=1S/C24H22F3N7O2S/c1-13(35)32-23-34-21-17(5-2-6-18(21)37-23)36-20-10-16(30-12-31-20)15-7-8-19(24(25,26)27)33-22(15)29-11-14-4-3-9-28-14/h2,5-8,10,12,14,28H,3-4,9,11H2,1H3,(H,29,33)(H,32,34,35)/t14-/m1/s1
InChIKeyDSJRAUBLZBVZBZ-CQSZACIVSA-N
XLogP5.08
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[6-[2-[[(2R)-pyrrolidin-2-yl]methylamino]-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-[[(2R)-pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-[2-[[(2R)-pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 58691368) is N-[4-[6-[2-[[(2R)-pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-[2-[[(2R)-pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-[2-[[(2R)-pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NC[C@H]4CCCN4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-[2-[[(2R)-pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is DSJRAUBLZBVZBZ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22F3N7O2S/c1-13(35)32-23-34-21-17(5-2-6-18(21)37-23)36-20-10-16(30-12-31-20)15-7-8-19(24(25,26)27)33-22(15)29-11-14-4-3-9-28-14/h2,5-8,10,12,14,28H,3-4,9,11H2,1H3,(H,29,33)(H,32,34,35)/t14-/m1/s1.
What are the key properties of N-[4-[6-[2-[[(2R)-pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-[2-[[(2R)-pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 529.55 g/mol, XLogP of 5.08, 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-[[(2R)-pyrrolidin-2-yl]methylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58691368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).