tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate

C33H39FN6O4S — CID 172570097

IUPACtert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate
SMILESCCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)cc3)nc2-c2ccncc2)c1F
InChIInChI=1S/C33H39FN6O4S/c1-6-20-45(42,43)37-29-9-7-8-27(30(29)34)28-22-40(36-31(28)24-14-16-35-17-15-24)26-12-10-25(11-13-26)39-19-18-38(21-23(39)2)32(41)44-33(3,4)5/h7-17,22-23,37H,6,18-21H2,1-5H3/t23-/m0/s1
InChIKeyLWAJIGHGAXVZQM-QHCPKHFHSA-N
MW634.78 g/mol
LogP6.34
Rot. Bonds8

About tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate (PubChem CID 172570097) has the molecular formula C33H39FN6O4S and a molecular weight of 634.78 g/mol. Its IUPAC name is tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate
PubChem CID172570097
Molecular FormulaC33H39FN6O4S
Molecular Weight634.78 g/mol
Exact Mass634.27
IUPAC Nametert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate
SMILESCCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)cc3)nc2-c2ccncc2)c1F
InChIInChI=1S/C33H39FN6O4S/c1-6-20-45(42,43)37-29-9-7-8-27(30(29)34)28-22-40(36-31(28)24-14-16-35-17-15-24)26-12-10-25(11-13-26)39-19-18-38(21-23(39)2)32(41)44-33(3,4)5/h7-17,22-23,37H,6,18-21H2,1-5H3/t23-/m0/s1
InChIKeyLWAJIGHGAXVZQM-QHCPKHFHSA-N
XLogP6.34
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate (CID 172570097) is tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate is CCCS(=O)(=O)Nc1cccc(-c2cn(-c3ccc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)cc3)nc2-c2ccncc2)c1F.
What is the InChIKey of tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is LWAJIGHGAXVZQM-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H39FN6O4S/c1-6-20-45(42,43)37-29-9-7-8-27(30(29)34)28-22-40(36-31(28)24-14-16-35-17-15-24)26-12-10-25(11-13-26)39-19-18-38(21-23(39)2)32(41)44-33(3,4)5/h7-17,22-23,37H,6,18-21H2,1-5H3/t23-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 634.78 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 172570097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).