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

C55H57F3N10O9 — CID 175455019

IUPAC(7S)-7-[1-[2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]acetyl]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(C(=O)Cc2ccc(N3CC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C53H56N10O7.C2HF3O2/c54-49(66)47-48(36-8-13-40(14-9-36)70-39-4-2-1-3-5-39)57-63-43(18-21-55-50(47)63)35-19-22-60(23-20-35)46(65)28-33-6-10-37(11-7-33)61-31-34(32-61)30-58-24-26-59(27-25-58)38-12-15-41-42(29-38)53(69)62(52(41)68)44-16-17-45(64)56-51(44)67;3-2(4,5)1(6)7/h1-15,29,34-35,43-44,55H,16-28,30-32H2,(H2,54,66)(H,56,64,67);(H,6,7)/t43-,44?;/m0./s1
InChIKeyLMCXIXKTIBNTSU-VBLIMTCNSA-N
MW1059.12 g/mol
LogP5.57
Rot. Bonds12

About (7S)-7-[1-[2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]acetyl]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-[2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175455019) has the molecular formula C55H57F3N10O9 and a molecular weight of 1059.12 g/mol. Its IUPAC name is (7S)-7-[1-[2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]acetyl]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-[2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175455019
Molecular FormulaC55H57F3N10O9
Molecular Weight1059.12 g/mol
Exact Mass1058.43
IUPAC Name(7S)-7-[1-[2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]acetyl]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(C(=O)Cc2ccc(N3CC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C53H56N10O7.C2HF3O2/c54-49(66)47-48(36-8-13-40(14-9-36)70-39-4-2-1-3-5-39)57-63-43(18-21-55-50(47)63)35-19-22-60(23-20-35)46(65)28-33-6-10-37(11-7-33)61-31-34(32-61)30-58-24-26-59(27-25-58)38-12-15-41-42(29-38)53(69)62(52(41)68)44-16-17-45(64)56-51(44)67;3-2(4,5)1(6)7/h1-15,29,34-35,43-44,55H,16-28,30-32H2,(H2,54,66)(H,56,64,67);(H,6,7)/t43-,44?;/m0./s1
InChIKeyLMCXIXKTIBNTSU-VBLIMTCNSA-N
XLogP5.57
TPSA233.05 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.12
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (7S)-7-[1-[2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;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 (7S)-7-[1-[2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]acetyl]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-[2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 175455019) is (7S)-7-[1-[2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]acetyl]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-[2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]acetyl]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-[2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]acetyl]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(C(=O)Cc2ccc(N3CC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (7S)-7-[1-[2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]acetyl]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 LMCXIXKTIBNTSU-VBLIMTCNSA-N. The full InChI is InChI=1S/C53H56N10O7.C2HF3O2/c54-49(66)47-48(36-8-13-40(14-9-36)70-39-4-2-1-3-5-39)57-63-43(18-21-55-50(47)63)35-19-22-60(23-20-35)46(65)28-33-6-10-37(11-7-33)61-31-34(32-61)30-58-24-26-59(27-25-58)38-12-15-41-42(29-38)53(69)62(52(41)68)44-16-17-45(64)56-51(44)67;3-2(4,5)1(6)7/h1-15,29,34-35,43-44,55H,16-28,30-32H2,(H2,54,66)(H,56,64,67);(H,6,7)/t43-,44?;/m0./s1.
What are the key properties of (7S)-7-[1-[2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]acetyl]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-[2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]acetyl]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 1059.12 g/mol, XLogP of 5.57, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[1-[2-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]acetyl]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 175455019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).