2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide

C19H15F3N6O — CID 118129392

IUPAC2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
SMILESCCc1ccc(C(F)(F)F)cc1-c1[nH]c(-c2ncnc3[nH]ncc23)cc1C(N)=O
InChIInChI=1S/C19H15F3N6O/c1-2-9-3-4-10(19(20,21)22)5-11(9)15-12(17(23)29)6-14(27-15)16-13-7-26-28-18(13)25-8-24-16/h3-8,27H,2H2,1H3,(H2,23,29)(H,24,25,26,28)
InChIKeyBHIMDJBHJNMVOV-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.70
Rot. Bonds4

About 2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide

2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide (PubChem CID 118129392) has the molecular formula C19H15F3N6O and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
PubChem CID118129392
Molecular FormulaC19H15F3N6O
Molecular Weight400.36 g/mol
Exact Mass400.13
IUPAC Name2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
SMILESCCc1ccc(C(F)(F)F)cc1-c1[nH]c(-c2ncnc3[nH]ncc23)cc1C(N)=O
InChIInChI=1S/C19H15F3N6O/c1-2-9-3-4-10(19(20,21)22)5-11(9)15-12(17(23)29)6-14(27-15)16-13-7-26-28-18(13)25-8-24-16/h3-8,27H,2H2,1H3,(H2,23,29)(H,24,25,26,28)
InChIKeyBHIMDJBHJNMVOV-UHFFFAOYSA-N
XLogP3.70
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide (CID 118129392) is 2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide is CCc1ccc(C(F)(F)F)cc1-c1[nH]c(-c2ncnc3[nH]ncc23)cc1C(N)=O.
What is the InChIKey of 2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide?
The InChIKey is BHIMDJBHJNMVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O/c1-2-9-3-4-10(19(20,21)22)5-11(9)15-12(17(23)29)6-14(27-15)16-13-7-26-28-18(13)25-8-24-16/h3-8,27H,2H2,1H3,(H2,23,29)(H,24,25,26,28).
What are the key properties of 2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide?
2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide has a molecular weight of 400.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-(trifluoromethyl)phenyl]-5-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 118129392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).