N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxyacetamide

C23H19ClF3N5O3 — CID 56849846

IUPACN-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxyacetamide
SMILESO=C(CO)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C23H19ClF3N5O3/c24-17-11-15(4-5-19(17)35-16-3-1-2-14(10-16)23(25,26)27)31-22-21-18(29-13-30-22)6-8-32(21)9-7-28-20(34)12-33/h1-6,8,10-11,13,33H,7,9,12H2,(H,28,34)(H,29,30,31)
InChIKeyVHGQJLWYOGRRAE-UHFFFAOYSA-N
MW505.88 g/mol
LogP4.75
Rot. Bonds8

About N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxyacetamide

N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxyacetamide (PubChem CID 56849846) has the molecular formula C23H19ClF3N5O3 and a molecular weight of 505.88 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxyacetamide
PubChem CID56849846
Molecular FormulaC23H19ClF3N5O3
Molecular Weight505.88 g/mol
Exact Mass505.11
IUPAC NameN-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxyacetamide
SMILESO=C(CO)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C23H19ClF3N5O3/c24-17-11-15(4-5-19(17)35-16-3-1-2-14(10-16)23(25,26)27)31-22-21-18(29-13-30-22)6-8-32(21)9-7-28-20(34)12-33/h1-6,8,10-11,13,33H,7,9,12H2,(H,28,34)(H,29,30,31)
InChIKeyVHGQJLWYOGRRAE-UHFFFAOYSA-N
XLogP4.75
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.88
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxyacetamide?
The IUPAC name of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxyacetamide (CID 56849846) is N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxyacetamide?
The canonical SMILES for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxyacetamide is O=C(CO)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.
What is the InChIKey of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxyacetamide?
The InChIKey is VHGQJLWYOGRRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O3/c24-17-11-15(4-5-19(17)35-16-3-1-2-14(10-16)23(25,26)27)31-22-21-18(29-13-30-22)6-8-32(21)9-7-28-20(34)12-33/h1-6,8,10-11,13,33H,7,9,12H2,(H,28,34)(H,29,30,31).
What are the key properties of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxyacetamide?
N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxyacetamide has a molecular weight of 505.88 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxyacetamide is sourced from PubChem (CID 56849846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).