1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one

C22H19F3N4O — CID 147232730

IUPAC1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one
SMILESNc1ncnc2c1c(C#Cc1cccc(C(=O)CCC3CC3)c1)cn2CC(F)(F)F
InChIInChI=1S/C22H19F3N4O/c23-22(24,25)12-29-11-17(19-20(26)27-13-28-21(19)29)8-6-15-2-1-3-16(10-15)18(30)9-7-14-4-5-14/h1-3,10-11,13-14H,4-5,7,9,12H2,(H2,26,27,28)
InChIKeyCJFRQUHJNNDDHK-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.35
Rot. Bonds5

About 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one

1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one (PubChem CID 147232730) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one.

Molecular Properties

Compound Name1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one
PubChem CID147232730
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one
SMILESNc1ncnc2c1c(C#Cc1cccc(C(=O)CCC3CC3)c1)cn2CC(F)(F)F
InChIInChI=1S/C22H19F3N4O/c23-22(24,25)12-29-11-17(19-20(26)27-13-28-21(19)29)8-6-15-2-1-3-16(10-15)18(30)9-7-14-4-5-14/h1-3,10-11,13-14H,4-5,7,9,12H2,(H2,26,27,28)
InChIKeyCJFRQUHJNNDDHK-UHFFFAOYSA-N
XLogP4.35
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one?
The IUPAC name of 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one (CID 147232730) is 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one.
What is the SMILES notation for 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one?
The canonical SMILES for 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one is Nc1ncnc2c1c(C#Cc1cccc(C(=O)CCC3CC3)c1)cn2CC(F)(F)F.
What is the InChIKey of 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one?
The InChIKey is CJFRQUHJNNDDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c23-22(24,25)12-29-11-17(19-20(26)27-13-28-21(19)29)8-6-15-2-1-3-16(10-15)18(30)9-7-14-4-5-14/h1-3,10-11,13-14H,4-5,7,9,12H2,(H2,26,27,28).
What are the key properties of 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one?
1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one has a molecular weight of 412.42 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one is sourced from PubChem (CID 147232730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).