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

C28H31ClF3N7O2S — CID 87786326

IUPACN-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;hydrochloride
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4N(C)[C@@H]4CCCN4CC(C)C)ncn3)cccc2s1.Cl
InChIInChI=1S/C28H30F3N7O2S.ClH/c1-16(2)14-38-12-6-9-24(38)37(4)26-18(10-11-22(35-26)28(29,30)31)19-13-23(33-15-32-19)40-20-7-5-8-21-25(20)36-27(41-21)34-17(3)39;/h5,7-8,10-11,13,15-16,24H,6,9,12,14H2,1-4H3,(H,34,36,39);1H/t24-;/m0./s1
InChIKeyYCXMLKHZPHWGEF-JIDHJSLPSA-N
MW622.12 g/mol
LogP6.85
Rot. Bonds8

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

N-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;hydrochloride (PubChem CID 87786326) has the molecular formula C28H31ClF3N7O2S and a molecular weight of 622.12 g/mol. Its IUPAC name is N-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;hydrochloride
PubChem CID87786326
Molecular FormulaC28H31ClF3N7O2S
Molecular Weight622.12 g/mol
Exact Mass621.19
IUPAC NameN-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;hydrochloride
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4N(C)[C@@H]4CCCN4CC(C)C)ncn3)cccc2s1.Cl
InChIInChI=1S/C28H30F3N7O2S.ClH/c1-16(2)14-38-12-6-9-24(38)37(4)26-18(10-11-22(35-26)28(29,30)31)19-13-23(33-15-32-19)40-20-7-5-8-21-25(20)36-27(41-21)34-17(3)39;/h5,7-8,10-11,13,15-16,24H,6,9,12,14H2,1-4H3,(H,34,36,39);1H/t24-;/m0./s1
InChIKeyYCXMLKHZPHWGEF-JIDHJSLPSA-N
XLogP6.85
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.12
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;hydrochloride?
The IUPAC name of N-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;hydrochloride (CID 87786326) is N-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;hydrochloride is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4N(C)[C@@H]4CCCN4CC(C)C)ncn3)cccc2s1.Cl.
What is the InChIKey of N-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;hydrochloride?
The InChIKey is YCXMLKHZPHWGEF-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H30F3N7O2S.ClH/c1-16(2)14-38-12-6-9-24(38)37(4)26-18(10-11-22(35-26)28(29,30)31)19-13-23(33-15-32-19)40-20-7-5-8-21-25(20)36-27(41-21)34-17(3)39;/h5,7-8,10-11,13,15-16,24H,6,9,12,14H2,1-4H3,(H,34,36,39);1H/t24-;/m0./s1.
What are the key properties of N-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;hydrochloride?
N-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;hydrochloride has a molecular weight of 622.12 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[2-[methyl-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]amino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 87786326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).