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

C23H20F3N7O2S — CID 58691372

IUPACN-[4-[6-[2-(pyrrolidin-3-ylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NC4CCNC4)ncn3)cccc2s1
InChIInChI=1S/C23H20F3N7O2S/c1-12(34)30-22-33-20-16(3-2-4-17(20)36-22)35-19-9-15(28-11-29-19)14-5-6-18(23(24,25)26)32-21(14)31-13-7-8-27-10-13/h2-6,9,11,13,27H,7-8,10H2,1H3,(H,31,32)(H,30,33,34)
InChIKeyHABXTPRKFBLERO-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.69
Rot. Bonds6

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

N-[4-[6-[2-(pyrrolidin-3-ylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58691372) has the molecular formula C23H20F3N7O2S and a molecular weight of 515.52 g/mol. Its IUPAC name is N-[4-[6-[2-(pyrrolidin-3-ylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[6-[2-(pyrrolidin-3-ylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID58691372
Molecular FormulaC23H20F3N7O2S
Molecular Weight515.52 g/mol
Exact Mass515.14
IUPAC NameN-[4-[6-[2-(pyrrolidin-3-ylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NC4CCNC4)ncn3)cccc2s1
InChIInChI=1S/C23H20F3N7O2S/c1-12(34)30-22-33-20-16(3-2-4-17(20)36-22)35-19-9-15(28-11-29-19)14-5-6-18(23(24,25)26)32-21(14)31-13-7-8-27-10-13/h2-6,9,11,13,27H,7-8,10H2,1H3,(H,31,32)(H,30,33,34)
InChIKeyHABXTPRKFBLERO-UHFFFAOYSA-N
XLogP4.69
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[2-(pyrrolidin-3-ylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[6-[2-(pyrrolidin-3-ylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 58691372) is N-[4-[6-[2-(pyrrolidin-3-ylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[6-[2-(pyrrolidin-3-ylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[6-[2-(pyrrolidin-3-ylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NC4CCNC4)ncn3)cccc2s1.
What is the InChIKey of N-[4-[6-[2-(pyrrolidin-3-ylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is HABXTPRKFBLERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O2S/c1-12(34)30-22-33-20-16(3-2-4-17(20)36-22)35-19-9-15(28-11-29-19)14-5-6-18(23(24,25)26)32-21(14)31-13-7-8-27-10-13/h2-6,9,11,13,27H,7-8,10H2,1H3,(H,31,32)(H,30,33,34).
What are the key properties of N-[4-[6-[2-(pyrrolidin-3-ylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[6-[2-(pyrrolidin-3-ylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 515.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[2-(pyrrolidin-3-ylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58691372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).