tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen

C29H35FN8O3S — CID 143553739

IUPACtert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2.[H][H].[H][H]
InChIInChI=1S/C29H31FN8O3S.2H2/c1-29(2,3)41-28(40)37-12-6-7-18(37)15-33-26(39)35-27-34-21-11-10-19-23(17-13-31-16-32-14-17)36-38(24(19)25(21)42-27)22-9-5-4-8-20(22)30;;/h4-5,8-9,13-14,16,18H,6-7,10-12,15H2,1-3H3,(H2,33,34,35,39);2*1H/t18-;;/m1../s1
InChIKeyZVKKSTPDVJVJHZ-JPKZNVRTSA-N
MW594.72 g/mol
LogP5.70
Rot. Bonds5

About tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen

tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen (PubChem CID 143553739) has the molecular formula C29H35FN8O3S and a molecular weight of 594.72 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen
PubChem CID143553739
Molecular FormulaC29H35FN8O3S
Molecular Weight594.72 g/mol
Exact Mass594.25
IUPAC Nametert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2.[H][H].[H][H]
InChIInChI=1S/C29H31FN8O3S.2H2/c1-29(2,3)41-28(40)37-12-6-7-18(37)15-33-26(39)35-27-34-21-11-10-19-23(17-13-31-16-32-14-17)36-38(24(19)25(21)42-27)22-9-5-4-8-20(22)30;;/h4-5,8-9,13-14,16,18H,6-7,10-12,15H2,1-3H3,(H2,33,34,35,39);2*1H/t18-;;/m1../s1
InChIKeyZVKKSTPDVJVJHZ-JPKZNVRTSA-N
XLogP5.70
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen?
The IUPAC name of tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen (CID 143553739) is tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen.
What is the SMILES notation for tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen?
The canonical SMILES for tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen is CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2.[H][H].[H][H].
What is the InChIKey of tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen?
The InChIKey is ZVKKSTPDVJVJHZ-JPKZNVRTSA-N. The full InChI is InChI=1S/C29H31FN8O3S.2H2/c1-29(2,3)41-28(40)37-12-6-7-18(37)15-33-26(39)35-27-34-21-11-10-19-23(17-13-31-16-32-14-17)36-38(24(19)25(21)42-27)22-9-5-4-8-20(22)30;;/h4-5,8-9,13-14,16,18H,6-7,10-12,15H2,1-3H3,(H2,33,34,35,39);2*1H/t18-;;/m1../s1.
What are the key properties of tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen?
tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen has a molecular weight of 594.72 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 143553739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).