tert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate

C32H38F2N6O4S — CID 158342233

IUPACtert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(=O)OC(C)(C)C)CC4)ccc32)c1F
InChIInChI=1S/C32H38F2N6O4S/c1-6-15-45(42,43)19-21-7-8-25(33)30(28(21)34)40-18-24(22-16-35-20-36-17-22)29-26(40)9-10-27(37-29)38(5)23-11-13-39(14-12-23)31(41)44-32(2,3)4/h7-10,16-18,20,23H,6,11-15,19H2,1-5H3
InChIKeyGRHLEYNIRIREQX-UHFFFAOYSA-N
MW640.76 g/mol
LogP5.92
Rot. Bonds8

About tert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 158342233) has the molecular formula C32H38F2N6O4S and a molecular weight of 640.76 g/mol. Its IUPAC name is tert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate
PubChem CID158342233
Molecular FormulaC32H38F2N6O4S
Molecular Weight640.76 g/mol
Exact Mass640.26
IUPAC Nametert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(=O)OC(C)(C)C)CC4)ccc32)c1F
InChIInChI=1S/C32H38F2N6O4S/c1-6-15-45(42,43)19-21-7-8-25(33)30(28(21)34)40-18-24(22-16-35-20-36-17-22)29-26(40)9-10-27(37-29)38(5)23-11-13-39(14-12-23)31(41)44-32(2,3)4/h7-10,16-18,20,23H,6,11-15,19H2,1-5H3
InChIKeyGRHLEYNIRIREQX-UHFFFAOYSA-N
XLogP5.92
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate (CID 158342233) is tert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate is CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(=O)OC(C)(C)C)CC4)ccc32)c1F.
What is the InChIKey of tert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is GRHLEYNIRIREQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N6O4S/c1-6-15-45(42,43)19-21-7-8-25(33)30(28(21)34)40-18-24(22-16-35-20-36-17-22)29-26(40)9-10-27(37-29)38(5)23-11-13-39(14-12-23)31(41)44-32(2,3)4/h7-10,16-18,20,23H,6,11-15,19H2,1-5H3.
What are the key properties of tert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 640.76 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 158342233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).