tert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide

C66H87ClF6N16O6 — CID 167545231

IUPACtert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc(Cl)n3)cc2C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC[C@H](n2cc(N)cn2)C1.CC(C)(C)OC(=O)N1CC[C@H](n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CCC(C(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1
InChIInChI=1S/C33H43F3N8O3.C21H24ClF3N4O.C12H20N4O2/c1-31(2,3)23-10-13-42(18-23)29(45)38-16-22-8-7-21(15-26(22)33(34,35)36)27-9-12-37-28(41-27)40-24-17-39-44(19-24)25-11-14-43(20-25)30(46)47-32(4,5)6;1-20(2,3)15-7-9-29(12-15)19(30)27-11-14-5-4-13(10-16(14)21(23,24)25)17-6-8-26-18(22)28-17;1-12(2,3)18-11(17)15-5-4-10(8-15)16-7-9(13)6-14-16/h7-9,12,15,17,19,23,25H,10-11,13-14,16,18,20H2,1-6H3,(H,38,45)(H,37,40,41);4-6,8,10,15H,7,9,11-12H2,1-3H3,(H,27,30);6-7,10H,4-5,8,13H2,1-3H3/t23?,25-;;10-/m0.0/s1
InChIKeyBRYHKWHSUBUKMC-WCZBWWFISA-N
MW1349.97 g/mol
LogP13.90
Rot. Bonds10

About tert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide

tert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 167545231) has the molecular formula C66H87ClF6N16O6 and a molecular weight of 1349.97 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID167545231
Molecular FormulaC66H87ClF6N16O6
Molecular Weight1349.97 g/mol
Exact Mass1348.66
IUPAC Nametert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc(Cl)n3)cc2C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC[C@H](n2cc(N)cn2)C1.CC(C)(C)OC(=O)N1CC[C@H](n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CCC(C(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1
InChIInChI=1S/C33H43F3N8O3.C21H24ClF3N4O.C12H20N4O2/c1-31(2,3)23-10-13-42(18-23)29(45)38-16-22-8-7-21(15-26(22)33(34,35)36)27-9-12-37-28(41-27)40-24-17-39-44(19-24)25-11-14-43(20-25)30(46)47-32(4,5)6;1-20(2,3)15-7-9-29(12-15)19(30)27-11-14-5-4-13(10-16(14)21(23,24)25)17-6-8-26-18(22)28-17;1-12(2,3)18-11(17)15-5-4-10(8-15)16-7-9(13)6-14-16/h7-9,12,15,17,19,23,25H,10-11,13-14,16,18,20H2,1-6H3,(H,38,45)(H,37,40,41);4-6,8,10,15H,7,9,11-12H2,1-3H3,(H,27,30);6-7,10H,4-5,8,13H2,1-3H3/t23?,25-;;10-/m0.0/s1
InChIKeyBRYHKWHSUBUKMC-WCZBWWFISA-N
XLogP13.90
TPSA249.01 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.97
LogP ≤ 513.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze tert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

3-tert-butyl-N-[[4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 118139415
3-tert-butyl-N-[[4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 118139468
3-tert-butyl-N-[[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 118139559
3-tert-butyl-N-[[4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 118139694
3-tert-butyl-N-[[4-[2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 118139780
3-tert-butyl-N-[[4-[2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 118139782
Tert-butyl 3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 118139806
tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 118139807
3-tert-butyl-N-[[4-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 118139814
3-tert-butyl-N-[[4-[2-[[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 118156019
3-tert-butyl-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 122639094
tert-butyl N-[2-[4-[4-[6-fluoro-9-[[4-[4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]pyrazol-1-yl]methyl]-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]anilino]ethyl]carbamate
CID 134291817

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of tert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 167545231) is tert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for tert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for tert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is CC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc(Cl)n3)cc2C(F)(F)F)C1.CC(C)(C)OC(=O)N1CC[C@H](n2cc(N)cn2)C1.CC(C)(C)OC(=O)N1CC[C@H](n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CCC(C(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is BRYHKWHSUBUKMC-WCZBWWFISA-N. The full InChI is InChI=1S/C33H43F3N8O3.C21H24ClF3N4O.C12H20N4O2/c1-31(2,3)23-10-13-42(18-23)29(45)38-16-22-8-7-21(15-26(22)33(34,35)36)27-9-12-37-28(41-27)40-24-17-39-44(19-24)25-11-14-43(20-25)30(46)47-32(4,5)6;1-20(2,3)15-7-9-29(12-15)19(30)27-11-14-5-4-13(10-16(14)21(23,24)25)17-6-8-26-18(22)28-17;1-12(2,3)18-11(17)15-5-4-10(8-15)16-7-9(13)6-14-16/h7-9,12,15,17,19,23,25H,10-11,13-14,16,18,20H2,1-6H3,(H,38,45)(H,37,40,41);4-6,8,10,15H,7,9,11-12H2,1-3H3,(H,27,30);6-7,10H,4-5,8,13H2,1-3H3/t23?,25-;;10-/m0.0/s1.
What are the key properties of tert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
tert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 1349.97 g/mol, XLogP of 13.90, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-aminopyrazol-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 167545231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).