tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate

C34H37ClF2N6O5S — CID 129279041

IUPACtert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C34H37ClF2N6O5S/c1-33(2,3)48-32(45)42-20-34(36,37)17-28(42)30(44)39-21-10-9-11-22(16-21)40-31-38-18-26(35)29(41-31)25-19-43(27-15-8-7-14-24(25)27)49(46,47)23-12-5-4-6-13-23/h4-8,12-15,18-19,21-22,28H,9-11,16-17,20H2,1-3H3,(H,39,44)(H,38,40,41)/t21-,22+,28-/m0/s1
InChIKeyZCTHQYSHIXUNHA-TYPXCFOJSA-N
MW715.22 g/mol
LogP6.47
Rot. Bonds7

About tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 129279041) has the molecular formula C34H37ClF2N6O5S and a molecular weight of 715.22 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID129279041
Molecular FormulaC34H37ClF2N6O5S
Molecular Weight715.22 g/mol
Exact Mass714.22
IUPAC Nametert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C34H37ClF2N6O5S/c1-33(2,3)48-32(45)42-20-34(36,37)17-28(42)30(44)39-21-10-9-11-22(16-21)40-31-38-18-26(35)29(41-31)25-19-43(27-15-8-7-14-24(25)27)49(46,47)23-12-5-4-6-13-23/h4-8,12-15,18-19,21-22,28H,9-11,16-17,20H2,1-3H3,(H,39,44)(H,38,40,41)/t21-,22+,28-/m0/s1
InChIKeyZCTHQYSHIXUNHA-TYPXCFOJSA-N
XLogP6.47
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.22
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 129279041) is tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is ZCTHQYSHIXUNHA-TYPXCFOJSA-N. The full InChI is InChI=1S/C34H37ClF2N6O5S/c1-33(2,3)48-32(45)42-20-34(36,37)17-28(42)30(44)39-21-10-9-11-22(16-21)40-31-38-18-26(35)29(41-31)25-19-43(27-15-8-7-14-24(25)27)49(46,47)23-12-5-4-6-13-23/h4-8,12-15,18-19,21-22,28H,9-11,16-17,20H2,1-3H3,(H,39,44)(H,38,40,41)/t21-,22+,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 715.22 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 129279041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).