4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide

C20H17Cl2F3N4O3 — CID 89256096

IUPAC4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide
SMILESCCCn1cc(C(=O)C(F)(F)F)c2cc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)ccc21
InChIInChI=1S/C20H17Cl2F3N4O3/c1-2-5-28-9-13(16(31)20(23,24)25)12-8-11(3-4-14(12)28)29(6-7-30)19(32)15-17(21)26-10-27-18(15)22/h3-4,8-10,30H,2,5-7H2,1H3
InChIKeyWZZFZAXJPUXAGC-UHFFFAOYSA-N
MW489.28 g/mol
LogP4.53
Rot. Bonds7

About 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide

4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide (PubChem CID 89256096) has the molecular formula C20H17Cl2F3N4O3 and a molecular weight of 489.28 g/mol. Its IUPAC name is 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide
PubChem CID89256096
Molecular FormulaC20H17Cl2F3N4O3
Molecular Weight489.28 g/mol
Exact Mass488.06
IUPAC Name4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide
SMILESCCCn1cc(C(=O)C(F)(F)F)c2cc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)ccc21
InChIInChI=1S/C20H17Cl2F3N4O3/c1-2-5-28-9-13(16(31)20(23,24)25)12-8-11(3-4-14(12)28)29(6-7-30)19(32)15-17(21)26-10-27-18(15)22/h3-4,8-10,30H,2,5-7H2,1H3
InChIKeyWZZFZAXJPUXAGC-UHFFFAOYSA-N
XLogP4.53
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide (CID 89256096) is 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide is CCCn1cc(C(=O)C(F)(F)F)c2cc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)ccc21.
What is the InChIKey of 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide?
The InChIKey is WZZFZAXJPUXAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N4O3/c1-2-5-28-9-13(16(31)20(23,24)25)12-8-11(3-4-14(12)28)29(6-7-30)19(32)15-17(21)26-10-27-18(15)22/h3-4,8-10,30H,2,5-7H2,1H3.
What are the key properties of 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide?
4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide has a molecular weight of 489.28 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-propyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 89256096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).