(7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

C47H50F3N9O8 — CID 155345519

IUPAC(7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C2CCN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C45H49N9O6.C2HF3O2/c46-41(56)39-40(28-6-9-33(10-7-28)60-32-4-2-1-3-5-32)49-54-36(14-19-47-42(39)54)27-15-20-50(21-16-27)29-17-22-51(23-18-29)31-25-52(26-31)30-8-11-34-35(24-30)45(59)53(44(34)58)37-12-13-38(55)48-43(37)57;3-2(4,5)1(6)7/h1-11,24,27,29,31,36-37,47H,12-23,25-26H2,(H2,46,56)(H,48,55,57);(H,6,7)/t36-,37?;/m0./s1
InChIKeyWMNYJJNDBNWDLE-DRDOXHKBSA-N
MW925.97 g/mol
LogP4.90
Rot. Bonds9

About (7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid

(7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155345519) has the molecular formula C47H50F3N9O8 and a molecular weight of 925.97 g/mol. Its IUPAC name is (7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155345519
Molecular FormulaC47H50F3N9O8
Molecular Weight925.97 g/mol
Exact Mass925.37
IUPAC Name(7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C2CCN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C45H49N9O6.C2HF3O2/c46-41(56)39-40(28-6-9-33(10-7-28)60-32-4-2-1-3-5-32)49-54-36(14-19-47-42(39)54)27-15-20-50(21-16-27)29-17-22-51(23-18-29)31-25-52(26-31)30-8-11-34-35(24-30)45(59)53(44(34)58)37-12-13-38(55)48-43(37)57;3-2(4,5)1(6)7/h1-11,24,27,29,31,36-37,47H,12-23,25-26H2,(H2,46,56)(H,48,55,57);(H,6,7)/t36-,37?;/m0./s1
InChIKeyWMNYJJNDBNWDLE-DRDOXHKBSA-N
XLogP4.90
TPSA212.74 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.97
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155345519) is (7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C2CCN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WMNYJJNDBNWDLE-DRDOXHKBSA-N. The full InChI is InChI=1S/C45H49N9O6.C2HF3O2/c46-41(56)39-40(28-6-9-33(10-7-28)60-32-4-2-1-3-5-32)49-54-36(14-19-47-42(39)54)27-15-20-50(21-16-27)29-17-22-51(23-18-29)31-25-52(26-31)30-8-11-34-35(24-30)45(59)53(44(34)58)37-12-13-38(55)48-43(37)57;3-2(4,5)1(6)7/h1-11,24,27,29,31,36-37,47H,12-23,25-26H2,(H2,46,56)(H,48,55,57);(H,6,7)/t36-,37?;/m0./s1.
What are the key properties of (7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid?
(7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 925.97 g/mol, XLogP of 4.90, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155345519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).