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

C45H46F3N9O8 — CID 155345258

IUPAC(7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-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(C2CN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C43H45N9O6.C2HF3O2/c44-39(54)37-38(26-6-9-31(10-7-26)58-30-4-2-1-3-5-30)47-52-34(14-17-45-40(37)52)25-15-18-48(19-16-25)28-21-50(22-28)29-23-49(24-29)27-8-11-32-33(20-27)43(57)51(42(32)56)35-12-13-36(53)46-41(35)55;3-2(4,5)1(6)7/h1-11,20,25,28-29,34-35,45H,12-19,21-24H2,(H2,44,54)(H,46,53,55);(H,6,7)/t34-,35?;/m0./s1
InChIKeyGJXWUPDPDMBSDN-YDOMLMHESA-N
MW897.91 g/mol
LogP4.12
Rot. Bonds9

About (7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-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]azetidin-3-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 155345258) has the molecular formula C45H46F3N9O8 and a molecular weight of 897.91 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]azetidin-3-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]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155345258
Molecular FormulaC45H46F3N9O8
Molecular Weight897.91 g/mol
Exact Mass897.34
IUPAC Name(7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-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(C2CN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C43H45N9O6.C2HF3O2/c44-39(54)37-38(26-6-9-31(10-7-26)58-30-4-2-1-3-5-30)47-52-34(14-17-45-40(37)52)25-15-18-48(19-16-25)28-21-50(22-28)29-23-49(24-29)27-8-11-32-33(20-27)43(57)51(42(32)56)35-12-13-36(53)46-41(35)55;3-2(4,5)1(6)7/h1-11,20,25,28-29,34-35,45H,12-19,21-24H2,(H2,44,54)(H,46,53,55);(H,6,7)/t34-,35?;/m0./s1
InChIKeyGJXWUPDPDMBSDN-YDOMLMHESA-N
XLogP4.12
TPSA212.74 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.91
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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]azetidin-3-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]azetidin-3-yl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155345258) is (7S)-7-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-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]azetidin-3-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]azetidin-3-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(C2CN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)C2)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]azetidin-3-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 GJXWUPDPDMBSDN-YDOMLMHESA-N. The full InChI is InChI=1S/C43H45N9O6.C2HF3O2/c44-39(54)37-38(26-6-9-31(10-7-26)58-30-4-2-1-3-5-30)47-52-34(14-17-45-40(37)52)25-15-18-48(19-16-25)28-21-50(22-28)29-23-49(24-29)27-8-11-32-33(20-27)43(57)51(42(32)56)35-12-13-36(53)46-41(35)55;3-2(4,5)1(6)7/h1-11,20,25,28-29,34-35,45H,12-19,21-24H2,(H2,44,54)(H,46,53,55);(H,6,7)/t34-,35?;/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]azetidin-3-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]azetidin-3-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 897.91 g/mol, XLogP of 4.12, 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]azetidin-3-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 155345258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).