tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane

C69H93Cl2F2IN12O8S2 — CID 159226172

IUPACtert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane
SMILESC.C.C.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1F)c1cc(-c2ccc(I)cc2)nc2ccnn12.CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(-c3cc(N(Cc4ccc(Cl)cc4F)C(=O)OC(C)(C)C)n4nccc4n3)cc2)C1.CC(C)(C)OC(=O)N[C@H]1CCNC1.S.S
InChIInChI=1S/C33H38ClFN6O4.C24H21ClFIN4O2.C9H18N2O2.3CH4.2H2S/c1-32(2,3)44-30(42)37-24-14-16-39(20-24)25-11-8-21(9-12-25)27-18-29(41-28(38-27)13-15-36-41)40(31(43)45-33(4,5)6)19-22-7-10-23(34)17-26(22)35;1-24(2,3)33-23(32)30(14-16-4-7-17(25)12-19(16)26)22-13-20(15-5-8-18(27)9-6-15)29-21-10-11-28-31(21)22;1-9(2,3)13-8(12)11-7-4-5-10-6-7;;;;;/h7-13,15,17-18,24H,14,16,19-20H2,1-6H3,(H,37,42);4-13H,14H2,1-3H3;7,10H,4-6H2,1-3H3,(H,11,12);3*1H4;2*1H2/t24-;;7-;;;;;/m0.0...../s1
InChIKeyKSHULVHXWLHRJA-ZIUPHPGLSA-N
MW1518.52 g/mol
LogP16.98
Rot. Bonds11

About tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane

tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane (PubChem CID 159226172) has the molecular formula C69H93Cl2F2IN12O8S2 and a molecular weight of 1518.52 g/mol. Its IUPAC name is tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane.

Molecular Properties

Compound Nametert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane
PubChem CID159226172
Molecular FormulaC69H93Cl2F2IN12O8S2
Molecular Weight1518.52 g/mol
Exact Mass1516.51
IUPAC Nametert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane
SMILESC.C.C.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1F)c1cc(-c2ccc(I)cc2)nc2ccnn12.CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(-c3cc(N(Cc4ccc(Cl)cc4F)C(=O)OC(C)(C)C)n4nccc4n3)cc2)C1.CC(C)(C)OC(=O)N[C@H]1CCNC1.S.S
InChIInChI=1S/C33H38ClFN6O4.C24H21ClFIN4O2.C9H18N2O2.3CH4.2H2S/c1-32(2,3)44-30(42)37-24-14-16-39(20-24)25-11-8-21(9-12-25)27-18-29(41-28(38-27)13-15-36-41)40(31(43)45-33(4,5)6)19-22-7-10-23(34)17-26(22)35;1-24(2,3)33-23(32)30(14-16-4-7-17(25)12-19(16)26)22-13-20(15-5-8-18(27)9-6-15)29-21-10-11-28-31(21)22;1-9(2,3)13-8(12)11-7-4-5-10-6-7;;;;;/h7-13,15,17-18,24H,14,16,19-20H2,1-6H3,(H,37,42);4-13H,14H2,1-3H3;7,10H,4-6H2,1-3H3,(H,11,12);3*1H4;2*1H2/t24-;;7-;;;;;/m0.0...../s1
InChIKeyKSHULVHXWLHRJA-ZIUPHPGLSA-N
XLogP16.98
TPSA211.39 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001518.52
LogP ≤ 516.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane with MolForge

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Related Compounds

tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 57782001
tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 76603963
tert-butyl N-[(1R)-2-(4-chlorophenyl)-1-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]carbamate
CID 140678740
1-[6-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-3-ethylurea;1-ethyl-3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea;ethyl N-[3-methyl-6-[methyl-[(1S)-1-phenylethyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate;1-ethyl-3-[6-[methyl-[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]urea
CID 159893250
tert-butyl (3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 161148623
tert-butyl (3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 161148624
tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 162235631
(R)-tert-butyl (2-(4-chlorophenyl)-1-(7-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)-5-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl)carbamate
CID 131743011
tert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 143477383
5-[(3R)-3-aminopyrrolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;dihydrochloride
CID 157110180
tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane
CID 157232154
1-(2-Chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one
CID 157343740

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane?
The IUPAC name of tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane (CID 159226172) is tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane.
What is the SMILES notation for tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane?
The canonical SMILES for tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane is C.C.C.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1F)c1cc(-c2ccc(I)cc2)nc2ccnn12.CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(-c3cc(N(Cc4ccc(Cl)cc4F)C(=O)OC(C)(C)C)n4nccc4n3)cc2)C1.CC(C)(C)OC(=O)N[C@H]1CCNC1.S.S.
What is the InChIKey of tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane?
The InChIKey is KSHULVHXWLHRJA-ZIUPHPGLSA-N. The full InChI is InChI=1S/C33H38ClFN6O4.C24H21ClFIN4O2.C9H18N2O2.3CH4.2H2S/c1-32(2,3)44-30(42)37-24-14-16-39(20-24)25-11-8-21(9-12-25)27-18-29(41-28(38-27)13-15-36-41)40(31(43)45-33(4,5)6)19-22-7-10-23(34)17-26(22)35;1-24(2,3)33-23(32)30(14-16-4-7-17(25)12-19(16)26)22-13-20(15-5-8-18(27)9-6-15)29-21-10-11-28-31(21)22;1-9(2,3)13-8(12)11-7-4-5-10-6-7;;;;;/h7-13,15,17-18,24H,14,16,19-20H2,1-6H3,(H,37,42);4-13H,14H2,1-3H3;7,10H,4-6H2,1-3H3,(H,11,12);3*1H4;2*1H2/t24-;;7-;;;;;/m0.0...../s1.
What are the key properties of tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane?
tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane has a molecular weight of 1518.52 g/mol, XLogP of 16.98, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;methane;sulfane is sourced from PubChem (CID 159226172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).