tert-butyl (3R)-4-[4-[4-[3-[bis(propylsulfonyl)amino]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate

C36H45FN6O6S2 — CID 172569809

IUPACtert-butyl (3R)-4-[4-[4-[3-[bis(propylsulfonyl)amino]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate
SMILESCCCS(=O)(=O)N(c1cccc(-c2cn(-c3ccc(N4CCN(C(=O)OC(C)(C)C)C[C@H]4C)cc3)nc2-c2ccncc2)c1F)S(=O)(=O)CCC
InChIInChI=1S/C36H45FN6O6S2/c1-7-22-50(45,46)43(51(47,48)23-8-2)32-11-9-10-30(33(32)37)31-25-42(39-34(31)27-16-18-38-19-17-27)29-14-12-28(13-15-29)41-21-20-40(24-26(41)3)35(44)49-36(4,5)6/h9-19,25-26H,7-8,20-24H2,1-6H3/t26-/m1/s1
InChIKeyXXXOTDLXYOELRV-AREMUKBSSA-N
MW740.92 g/mol
LogP6.47
Rot. Bonds11

About tert-butyl (3R)-4-[4-[4-[3-[bis(propylsulfonyl)amino]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[4-[4-[3-[bis(propylsulfonyl)amino]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate (PubChem CID 172569809) has the molecular formula C36H45FN6O6S2 and a molecular weight of 740.92 g/mol. Its IUPAC name is tert-butyl (3R)-4-[4-[4-[3-[bis(propylsulfonyl)amino]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[4-[4-[3-[bis(propylsulfonyl)amino]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate
PubChem CID172569809
Molecular FormulaC36H45FN6O6S2
Molecular Weight740.92 g/mol
Exact Mass740.28
IUPAC Nametert-butyl (3R)-4-[4-[4-[3-[bis(propylsulfonyl)amino]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate
SMILESCCCS(=O)(=O)N(c1cccc(-c2cn(-c3ccc(N4CCN(C(=O)OC(C)(C)C)C[C@H]4C)cc3)nc2-c2ccncc2)c1F)S(=O)(=O)CCC
InChIInChI=1S/C36H45FN6O6S2/c1-7-22-50(45,46)43(51(47,48)23-8-2)32-11-9-10-30(33(32)37)31-25-42(39-34(31)27-16-18-38-19-17-27)29-14-12-28(13-15-29)41-21-20-40(24-26(41)3)35(44)49-36(4,5)6/h9-19,25-26H,7-8,20-24H2,1-6H3/t26-/m1/s1
InChIKeyXXXOTDLXYOELRV-AREMUKBSSA-N
XLogP6.47
TPSA135.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.92
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate
CID 172570097
tert-butyl (3R)-4-[4-(4-bromo-3-pyridin-4-ylpyrazol-1-yl)phenyl]-3-methylpiperazine-1-carboxylate
CID 172569710
tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate
CID 172570191
tert-butyl 3-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]azetidine-1-carboxylate
CID 172570218
tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate
CID 172569827
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate
CID 134368753
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
CID 124559663

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[4-[4-[3-[bis(propylsulfonyl)amino]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[4-[4-[3-[bis(propylsulfonyl)amino]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate (CID 172569809) is tert-butyl (3R)-4-[4-[4-[3-[bis(propylsulfonyl)amino]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[4-[4-[3-[bis(propylsulfonyl)amino]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[4-[4-[3-[bis(propylsulfonyl)amino]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate is CCCS(=O)(=O)N(c1cccc(-c2cn(-c3ccc(N4CCN(C(=O)OC(C)(C)C)C[C@H]4C)cc3)nc2-c2ccncc2)c1F)S(=O)(=O)CCC.
What is the InChIKey of tert-butyl (3R)-4-[4-[4-[3-[bis(propylsulfonyl)amino]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is XXXOTDLXYOELRV-AREMUKBSSA-N. The full InChI is InChI=1S/C36H45FN6O6S2/c1-7-22-50(45,46)43(51(47,48)23-8-2)32-11-9-10-30(33(32)37)31-25-42(39-34(31)27-16-18-38-19-17-27)29-14-12-28(13-15-29)41-21-20-40(24-26(41)3)35(44)49-36(4,5)6/h9-19,25-26H,7-8,20-24H2,1-6H3/t26-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[4-[4-[3-[bis(propylsulfonyl)amino]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[4-[4-[3-[bis(propylsulfonyl)amino]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 740.92 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[4-[4-[3-[bis(propylsulfonyl)amino]-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 172569809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).