tert-butyl 4-[4-[2-[[3-amino-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl]-2-chlorophenyl]piperazine-1-carboxylate

C26H30ClF2N5O3S — CID 153310984

IUPACtert-butyl 4-[4-[2-[[3-amino-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl]-2-chlorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CCNC(=O)c3sc4nc(C(F)F)ccc4c3N)cc2Cl)CC1
InChIInChI=1S/C26H30ClF2N5O3S/c1-26(2,3)37-25(36)34-12-10-33(11-13-34)19-7-4-15(14-17(19)27)8-9-31-23(35)21-20(30)16-5-6-18(22(28)29)32-24(16)38-21/h4-7,14,22H,8-13,30H2,1-3H3,(H,31,35)
InChIKeyHCIXBPMYEGRNSB-UHFFFAOYSA-N
MW566.07 g/mol
LogP5.50
Rot. Bonds6

About tert-butyl 4-[4-[2-[[3-amino-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl]-2-chlorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-[[3-amino-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl]-2-chlorophenyl]piperazine-1-carboxylate (PubChem CID 153310984) has the molecular formula C26H30ClF2N5O3S and a molecular weight of 566.07 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[[3-amino-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl]-2-chlorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[[3-amino-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl]-2-chlorophenyl]piperazine-1-carboxylate
PubChem CID153310984
Molecular FormulaC26H30ClF2N5O3S
Molecular Weight566.07 g/mol
Exact Mass565.17
IUPAC Nametert-butyl 4-[4-[2-[[3-amino-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl]-2-chlorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CCNC(=O)c3sc4nc(C(F)F)ccc4c3N)cc2Cl)CC1
InChIInChI=1S/C26H30ClF2N5O3S/c1-26(2,3)37-25(36)34-12-10-33(11-13-34)19-7-4-15(14-17(19)27)8-9-31-23(35)21-20(30)16-5-6-18(22(28)29)32-24(16)38-21/h4-7,14,22H,8-13,30H2,1-3H3,(H,31,35)
InChIKeyHCIXBPMYEGRNSB-UHFFFAOYSA-N
XLogP5.50
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.07
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[[3-amino-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl]-2-chlorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[[3-amino-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl]-2-chlorophenyl]piperazine-1-carboxylate (CID 153310984) is tert-butyl 4-[4-[2-[[3-amino-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl]-2-chlorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[[3-amino-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl]-2-chlorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[[3-amino-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl]-2-chlorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(CCNC(=O)c3sc4nc(C(F)F)ccc4c3N)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-[[3-amino-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl]-2-chlorophenyl]piperazine-1-carboxylate?
The InChIKey is HCIXBPMYEGRNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF2N5O3S/c1-26(2,3)37-25(36)34-12-10-33(11-13-34)19-7-4-15(14-17(19)27)8-9-31-23(35)21-20(30)16-5-6-18(22(28)29)32-24(16)38-21/h4-7,14,22H,8-13,30H2,1-3H3,(H,31,35).
What are the key properties of tert-butyl 4-[4-[2-[[3-amino-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl]-2-chlorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-[[3-amino-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl]-2-chlorophenyl]piperazine-1-carboxylate has a molecular weight of 566.07 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[[3-amino-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]ethyl]-2-chlorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 153310984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).