2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-ethyl-1H-indole-6-carboxamide

C18H15ClF3N7O — CID 138522578

IUPAC2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-ethyl-1H-indole-6-carboxamide
SMILESCCNC(=O)c1ccc2c(Cl)c(-c3nn(CC(F)(F)F)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C18H15ClF3N7O/c1-2-24-17(30)8-3-4-9-10(5-8)27-14(12(9)19)13-11-15(23)25-7-26-16(11)29(28-13)6-18(20,21)22/h3-5,7,27H,2,6H2,1H3,(H,24,30)(H2,23,25,26)
InChIKeyUZBIEHKNIBUJSB-UHFFFAOYSA-N
MW437.81 g/mol
LogP3.52
Rot. Bonds4

About 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-ethyl-1H-indole-6-carboxamide

2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-ethyl-1H-indole-6-carboxamide (PubChem CID 138522578) has the molecular formula C18H15ClF3N7O and a molecular weight of 437.81 g/mol. Its IUPAC name is 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-ethyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-ethyl-1H-indole-6-carboxamide
PubChem CID138522578
Molecular FormulaC18H15ClF3N7O
Molecular Weight437.81 g/mol
Exact Mass437.10
IUPAC Name2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-ethyl-1H-indole-6-carboxamide
SMILESCCNC(=O)c1ccc2c(Cl)c(-c3nn(CC(F)(F)F)c4ncnc(N)c34)[nH]c2c1
InChIInChI=1S/C18H15ClF3N7O/c1-2-24-17(30)8-3-4-9-10(5-8)27-14(12(9)19)13-11-15(23)25-7-26-16(11)29(28-13)6-18(20,21)22/h3-5,7,27H,2,6H2,1H3,(H,24,30)(H2,23,25,26)
InChIKeyUZBIEHKNIBUJSB-UHFFFAOYSA-N
XLogP3.52
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.81
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-ethyl-1H-indole-6-carboxamide?
The IUPAC name of 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-ethyl-1H-indole-6-carboxamide (CID 138522578) is 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-ethyl-1H-indole-6-carboxamide.
What is the SMILES notation for 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-ethyl-1H-indole-6-carboxamide?
The canonical SMILES for 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-ethyl-1H-indole-6-carboxamide is CCNC(=O)c1ccc2c(Cl)c(-c3nn(CC(F)(F)F)c4ncnc(N)c34)[nH]c2c1.
What is the InChIKey of 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-ethyl-1H-indole-6-carboxamide?
The InChIKey is UZBIEHKNIBUJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N7O/c1-2-24-17(30)8-3-4-9-10(5-8)27-14(12(9)19)13-11-15(23)25-7-26-16(11)29(28-13)6-18(20,21)22/h3-5,7,27H,2,6H2,1H3,(H,24,30)(H2,23,25,26).
What are the key properties of 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-ethyl-1H-indole-6-carboxamide?
2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-ethyl-1H-indole-6-carboxamide has a molecular weight of 437.81 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-ethyl-1H-indole-6-carboxamide is sourced from PubChem (CID 138522578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).