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

C31H27F3N6O3 — CID 66877638

IUPAC7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H26N6O.C2HF3O2/c1-36-25-4-2-3-21(15-25)27-28(20-9-12-30-13-10-20)33-35-26(11-14-31-29(27)35)19-5-7-23(8-6-19)34-18-22-16-24(34)17-32-22;3-2(4,5)1(6)7/h2-15,22,24,32H,16-18H2,1H3;(H,6,7)/t22-,24-;/m0./s1
InChIKeyZQCZOCDMWPIEAU-XYOGLKKJSA-N
MW588.59 g/mol
LogP5.32
Rot. Bonds5

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

7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 66877638) has the molecular formula C31H27F3N6O3 and a molecular weight of 588.59 g/mol. Its IUPAC name is 7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID66877638
Molecular FormulaC31H27F3N6O3
Molecular Weight588.59 g/mol
Exact Mass588.21
IUPAC Name7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H26N6O.C2HF3O2/c1-36-25-4-2-3-21(15-25)27-28(20-9-12-30-13-10-20)33-35-26(11-14-31-29(27)35)19-5-7-23(8-6-19)34-18-22-16-24(34)17-32-22;3-2(4,5)1(6)7/h2-15,22,24,32H,16-18H2,1H3;(H,6,7)/t22-,24-;/m0./s1
InChIKeyZQCZOCDMWPIEAU-XYOGLKKJSA-N
XLogP5.32
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid (CID 66877638) is 7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid is COc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is ZQCZOCDMWPIEAU-XYOGLKKJSA-N. The full InChI is InChI=1S/C29H26N6O.C2HF3O2/c1-36-25-4-2-3-21(15-25)27-28(20-9-12-30-13-10-20)33-35-26(11-14-31-29(27)35)19-5-7-23(8-6-19)34-18-22-16-24(34)17-32-22;3-2(4,5)1(6)7/h2-15,22,24,32H,16-18H2,1H3;(H,6,7)/t22-,24-;/m0./s1.
What are the key properties of 7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid?
7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 588.59 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66877638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).