7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C26H21F3N6O2 — CID 161155755

IUPAC7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESO=C1Cc2cnc(-c3cccnc3OCC(F)(F)F)nc2N1[C@@H]1CC[C@H]1c1ccc(-n2cccn2)cc1
InChIInChI=1S/C26H21F3N6O2/c27-26(28,29)15-37-25-20(3-1-10-30-25)23-31-14-17-13-22(36)35(24(17)33-23)21-9-8-19(21)16-4-6-18(7-5-16)34-12-2-11-32-34/h1-7,10-12,14,19,21H,8-9,13,15H2/t19-,21+/m0/s1
InChIKeyGONJGBZVNHQVPR-PZJWPPBQSA-N
MW506.49 g/mol
LogP4.50
Rot. Bonds6

About 7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 161155755) has the molecular formula C26H21F3N6O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is 7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID161155755
Molecular FormulaC26H21F3N6O2
Molecular Weight506.49 g/mol
Exact Mass506.17
IUPAC Name7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESO=C1Cc2cnc(-c3cccnc3OCC(F)(F)F)nc2N1[C@@H]1CC[C@H]1c1ccc(-n2cccn2)cc1
InChIInChI=1S/C26H21F3N6O2/c27-26(28,29)15-37-25-20(3-1-10-30-25)23-31-14-17-13-22(36)35(24(17)33-23)21-9-8-19(21)16-4-6-18(7-5-16)34-12-2-11-32-34/h1-7,10-12,14,19,21H,8-9,13,15H2/t19-,21+/m0/s1
InChIKeyGONJGBZVNHQVPR-PZJWPPBQSA-N
XLogP4.50
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 161155755) is 7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is O=C1Cc2cnc(-c3cccnc3OCC(F)(F)F)nc2N1[C@@H]1CC[C@H]1c1ccc(-n2cccn2)cc1.
What is the InChIKey of 7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is GONJGBZVNHQVPR-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H21F3N6O2/c27-26(28,29)15-37-25-20(3-1-10-30-25)23-31-14-17-13-22(36)35(24(17)33-23)21-9-8-19(21)16-4-6-18(7-5-16)34-12-2-11-32-34/h1-7,10-12,14,19,21H,8-9,13,15H2/t19-,21+/m0/s1.
What are the key properties of 7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 506.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 161155755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).