N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide

C22H16ClF3N6O2 — CID 122537851

IUPACN-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESO=C(CNC(=O)C(F)(F)F)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
InChIInChI=1S/C22H16ClF3N6O2/c23-16-10-29-21(32-19(16)15-9-27-17-7-2-1-6-14(15)17)31-13-5-3-4-12(8-13)30-18(33)11-28-20(34)22(24,25)26/h1-10,27H,11H2,(H,28,34)(H,30,33)(H,29,31,32)
InChIKeyBEESIFPRYIQVOZ-UHFFFAOYSA-N
MW488.86 g/mol
LogP4.64
Rot. Bonds6

About N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide

N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide (PubChem CID 122537851) has the molecular formula C22H16ClF3N6O2 and a molecular weight of 488.86 g/mol. Its IUPAC name is N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide
PubChem CID122537851
Molecular FormulaC22H16ClF3N6O2
Molecular Weight488.86 g/mol
Exact Mass488.10
IUPAC NameN-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESO=C(CNC(=O)C(F)(F)F)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
InChIInChI=1S/C22H16ClF3N6O2/c23-16-10-29-21(32-19(16)15-9-27-17-7-2-1-6-14(15)17)31-13-5-3-4-12(8-13)30-18(33)11-28-20(34)22(24,25)26/h1-10,27H,11H2,(H,28,34)(H,30,33)(H,29,31,32)
InChIKeyBEESIFPRYIQVOZ-UHFFFAOYSA-N
XLogP4.64
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.86
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide (CID 122537851) is N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide is O=C(CNC(=O)C(F)(F)F)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.
What is the InChIKey of N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The InChIKey is BEESIFPRYIQVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O2/c23-16-10-29-21(32-19(16)15-9-27-17-7-2-1-6-14(15)17)31-13-5-3-4-12(8-13)30-18(33)11-28-20(34)22(24,25)26/h1-10,27H,11H2,(H,28,34)(H,30,33)(H,29,31,32).
What are the key properties of N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide?
N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide has a molecular weight of 488.86 g/mol, XLogP of 4.64, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 122537851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).