About (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetate;2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetic acid;(7S)-7-[1-[2-[2-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxopentoxy]ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane;sulfane;2,2,2-trifluoroacetaldehyde;hydrochloride
(7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetate;2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetic acid;(7S)-7-[1-[2-[2-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxopentoxy]ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane;sulfane;2,2,2-trifluoroacetaldehyde;hydrochloride (PubChem CID 167561994) has the molecular formula C148H180BrClF3N27O34S
and a molecular weight of 3085.64 g/mol. Its IUPAC name is (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetate;2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetic acid;(7S)-7-[1-[2-[2-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxopentoxy]ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane;sulfane;2,2,2-trifluoroacetaldehyde;hydrochloride.
Frequently Asked Questions
What is the IUPAC name of (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetate;2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetic acid;(7S)-7-[1-[2-[2-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxopentoxy]ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane;sulfane;2,2,2-trifluoroacetaldehyde;hydrochloride?
The IUPAC name of (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetate;2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetic acid;(7S)-7-[1-[2-[2-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxopentoxy]ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane;sulfane;2,2,2-trifluoroacetaldehyde;hydrochloride (CID 167561994) is (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetate;2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetic acid;(7S)-7-[1-[2-[2-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxopentoxy]ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane;sulfane;2,2,2-trifluoroacetaldehyde;hydrochloride.
What is the SMILES notation for (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetate;2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetic acid;(7S)-7-[1-[2-[2-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxopentoxy]ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane;sulfane;2,2,2-trifluoroacetaldehyde;hydrochloride?
The canonical SMILES for (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetate;2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetic acid;(7S)-7-[1-[2-[2-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxopentoxy]ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane;sulfane;2,2,2-trifluoroacetaldehyde;hydrochloride is C.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.Cl.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C(=O)COCCOCCCC(=O)CN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.NCCOCCOCC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1.O=C(O)CN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.O=C1CCC(N2C(=O)c3ccc(N4CCNCC4)cc3C2=O)C(=O)N1.O=CC(F)(F)F.S.
What is the InChIKey of (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetate;2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetic acid;(7S)-7-[1-[2-[2-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxopentoxy]ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane;sulfane;2,2,2-trifluoroacetaldehyde;hydrochloride?
The InChIKey is BEIQCVVWSGTLQH-WINCWQOLSA-N. The full InChI is InChI=1S/C50H57N9O10.C30H38N6O5.C23H28N4O6.C19H20N4O6.C17H18N4O4.C6H11BrO2.C2HF3O.CH4.ClH.H2S/c51-46(63)44-45(33-8-11-37(12-9-33)69-36-6-2-1-3-7-36)54-59-40(16-19-52-47(44)59)32-17-20-57(21-18-32)43(62)31-68-28-27-67-26-4-5-35(60)30-55-22-24-56(25-23-55)34-10-13-38-39(29-34)50(66)58(49(38)65)41-14-15-42(61)53-48(41)64;31-13-17-39-18-19-40-20-26(37)35-15-11-21(12-16-35)25-10-14-33-30-27(29(32)38)28(34-36(25)30)22-6-8-24(9-7-22)41-23-4-2-1-3-5-23;1-23(2,3)33-19(29)13-25-8-10-26(11-9-25)14-4-5-15-16(12-14)22(32)27(21(15)31)17-6-7-18(28)24-20(17)30;24-15-4-3-14(17(27)20-15)23-18(28)12-2-1-11(9-13(12)19(23)29)22-7-5-21(6-8-22)10-16(25)26;22-14-4-3-13(15(23)19-14)21-16(24)11-2-1-10(9-12(11)17(21)25)20-7-5-18-6-8-20;1-6(2,3)9-5(8)4-7;3-2(4,5)1-6;;;/h1-3,6-13,29,32,40-41,52H,4-5,14-28,30-31H2,(H2,51,63)(H,53,61,64);1-9,21,25,33H,10-20,31H2,(H2,32,38);4-5,12,17H,6-11,13H2,1-3H3,(H,24,28,30);1-2,9,14H,3-8,10H2,(H,25,26)(H,20,24,27);1-2,9,13,18H,3-8H2,(H,19,22,23);4H2,1-3H3;1H;1H4;1H;1H2/t40-,41?;25-;;;;;;;;/m00......../s1.
What are the key properties of (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetate;2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetic acid;(7S)-7-[1-[2-[2-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxopentoxy]ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane;sulfane;2,2,2-trifluoroacetaldehyde;hydrochloride?
(7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetate;2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetic acid;(7S)-7-[1-[2-[2-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxopentoxy]ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane;sulfane;2,2,2-trifluoroacetaldehyde;hydrochloride has a molecular weight of 3085.64 g/mol, XLogP of 9.66, 41 rotatable bonds, 11 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetate;2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetic acid;(7S)-7-[1-[2-[2-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxopentoxy]ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;methane;sulfane;2,2,2-trifluoroacetaldehyde;hydrochloride is sourced from PubChem (CID 167561994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).