tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate

C33H38ClFN8O4S — CID 178178899

IUPACtert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H38ClFN8O4S/c1-22-20-40(15-16-42(22)32(44)47-33(2,3)4)25-7-8-29(37-19-25)43-21-27(31(38-43)23-9-11-36-12-10-23)26-17-24(34)18-28(30(26)35)39-48(45,46)41-13-5-6-14-41/h7-12,17-19,21-22,39H,5-6,13-16,20H2,1-4H3/t22-/m1/s1
InChIKeyLQKPWHJIQXYOAT-JOCHJYFZSA-N
MW697.24 g/mol
LogP5.99
Rot. Bonds7

About tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178178899) has the molecular formula C33H38ClFN8O4S and a molecular weight of 697.24 g/mol. Its IUPAC name is tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate
PubChem CID178178899
Molecular FormulaC33H38ClFN8O4S
Molecular Weight697.24 g/mol
Exact Mass696.24
IUPAC Nametert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H38ClFN8O4S/c1-22-20-40(15-16-42(22)32(44)47-33(2,3)4)25-7-8-29(37-19-25)43-21-27(31(38-43)23-9-11-36-12-10-23)26-17-24(34)18-28(30(26)35)39-48(45,46)41-13-5-6-14-41/h7-12,17-19,21-22,39H,5-6,13-16,20H2,1-4H3/t22-/m1/s1
InChIKeyLQKPWHJIQXYOAT-JOCHJYFZSA-N
XLogP5.99
TPSA125.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.24
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

US20240018122, Example 111
CID 168072333
US20240018122, Example 107
CID 168072363
US20240018122, Example 105
CID 168072578
US10023570, Example 325
CID 124200115
methyl (S)-(1-((4-(3-(3-((tert-Butoxycarbonyl)amino)-5-chloro-2-fluorophenyl)-1-isopropyl-1H-pyrazol-4-yl)pyrimidin-2-yl)amino)propan-2-yl)carbamate
CID 67575595
4-(2-t-butoxycarbonylaminopyridin-4-yl)-1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)-1H-pyrazole
CID 23080626
tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(3-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
CID 23080627
tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
CID 23080629
tert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
CID 23080642
tert-butyl (3R)-3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 67521043
Tert-butyl 3-[4-[6-amino-5-(5-chloro-8-fluoroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 67521045
CarbaMic acid, N-[(1S)-2-[[4-[3-[5-chloro-3-[[(1,1-diMethylethoxy)carbonyl]aMino]-2-fluorophenyl]-1-(1-Methylethyl)-1H-pyrazol-4-yl]-2-pyriMidinyl]aMino]-1-Methylethyl]-, Methyl ester
CID 67575594

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate (CID 178178899) is tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)nc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is LQKPWHJIQXYOAT-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H38ClFN8O4S/c1-22-20-40(15-16-42(22)32(44)47-33(2,3)4)25-7-8-29(37-19-25)43-21-27(31(38-43)23-9-11-36-12-10-23)26-17-24(34)18-28(30(26)35)39-48(45,46)41-13-5-6-14-41/h7-12,17-19,21-22,39H,5-6,13-16,20H2,1-4H3/t22-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 697.24 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[6-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-pyridinyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178178899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).