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

C32H36ClFN8O4S — CID 172569767

IUPACtert-butyl 4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)cn2)CC1
InChIInChI=1S/C32H36ClFN8O4S/c1-32(2,3)46-31(43)40-16-14-39(15-17-40)28-7-6-24(20-36-28)42-21-26(30(37-42)22-8-10-35-11-9-22)25-18-23(33)19-27(29(25)34)38-47(44,45)41-12-4-5-13-41/h6-11,18-21,38H,4-5,12-17H2,1-3H3
InChIKeyYMHTUNUGCKPGJU-UHFFFAOYSA-N
MW683.21 g/mol
LogP5.60
Rot. Bonds7

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

tert-butyl 4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 172569767) has the molecular formula C32H36ClFN8O4S and a molecular weight of 683.21 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID172569767
Molecular FormulaC32H36ClFN8O4S
Molecular Weight683.21 g/mol
Exact Mass682.23
IUPAC Nametert-butyl 4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)cn2)CC1
InChIInChI=1S/C32H36ClFN8O4S/c1-32(2,3)46-31(43)40-16-14-39(15-17-40)28-7-6-24(20-36-28)42-21-26(30(37-42)22-8-10-35-11-9-22)25-18-23(33)19-27(29(25)34)38-47(44,45)41-12-4-5-13-41/h6-11,18-21,38H,4-5,12-17H2,1-3H3
InChIKeyYMHTUNUGCKPGJU-UHFFFAOYSA-N
XLogP5.60
TPSA125.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.21
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 172569767) is tert-butyl 4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-n3cc(-c4cc(Cl)cc(NS(=O)(=O)N5CCCC5)c4F)c(-c4ccncc4)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is YMHTUNUGCKPGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN8O4S/c1-32(2,3)46-31(43)40-16-14-39(15-17-40)28-7-6-24(20-36-28)42-21-26(30(37-42)22-8-10-35-11-9-22)25-18-23(33)19-27(29(25)34)38-47(44,45)41-12-4-5-13-41/h6-11,18-21,38H,4-5,12-17H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 683.21 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-[5-chloro-2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 172569767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).