3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid

C30H25F3N6O3 — CID 66877775

IUPAC3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)c1
InChIInChI=1S/C28H24N6O.C2HF3O2/c35-24-3-1-2-20(14-24)26-27(19-8-11-29-12-9-19)32-34-25(10-13-30-28(26)34)18-4-6-22(7-5-18)33-17-21-15-23(33)16-31-21;3-2(4,5)1(6)7/h1-14,21,23,31,35H,15-17H2;(H,6,7)/t21-,23-;/m0./s1
InChIKeyTWBZHASYABSTIX-IUQUCOCYSA-N
MW574.56 g/mol
LogP5.01
Rot. Bonds4

About 3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid

3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid (PubChem CID 66877775) has the molecular formula C30H25F3N6O3 and a molecular weight of 574.56 g/mol. Its IUPAC name is 3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid
PubChem CID66877775
Molecular FormulaC30H25F3N6O3
Molecular Weight574.56 g/mol
Exact Mass574.19
IUPAC Name3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)c1
InChIInChI=1S/C28H24N6O.C2HF3O2/c35-24-3-1-2-20(14-24)26-27(19-8-11-29-12-9-19)32-34-25(10-13-30-28(26)34)18-4-6-22(7-5-18)33-17-21-15-23(33)16-31-21;3-2(4,5)1(6)7/h1-14,21,23,31,35H,15-17H2;(H,6,7)/t21-,23-;/m0./s1
InChIKeyTWBZHASYABSTIX-IUQUCOCYSA-N
XLogP5.01
TPSA115.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.56
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid (CID 66877775) is 3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.Oc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)c1.
What is the InChIKey of 3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid?
The InChIKey is TWBZHASYABSTIX-IUQUCOCYSA-N. The full InChI is InChI=1S/C28H24N6O.C2HF3O2/c35-24-3-1-2-20(14-24)26-27(19-8-11-29-12-9-19)32-34-25(10-13-30-28(26)34)18-4-6-22(7-5-18)33-17-21-15-23(33)16-31-21;3-2(4,5)1(6)7/h1-14,21,23,31,35H,15-17H2;(H,6,7)/t21-,23-;/m0./s1.
What are the key properties of 3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid?
3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid has a molecular weight of 574.56 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66877775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).