2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide

C24H23F2N9O3S — CID 162645933

IUPAC2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide
SMILESNC(=O)Cc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F
InChIInChI=1S/C24H23F2N9O3S/c25-14-12-15(26)16(10-13(14)11-18(27)36)33-6-3-32(4-7-33)5-8-34-21-19(39-24(34)37)22-29-20(17-2-1-9-38-17)31-35(22)23(28)30-21/h1-2,9-10,12H,3-8,11H2,(H2,27,36)(H2,28,30)
InChIKeySGVRZSJMQKGITO-UHFFFAOYSA-N
MW555.57 g/mol
LogP1.47
Rot. Bonds7

About 2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide

2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide (PubChem CID 162645933) has the molecular formula C24H23F2N9O3S and a molecular weight of 555.57 g/mol. Its IUPAC name is 2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide.

Molecular Properties

Compound Name2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide
PubChem CID162645933
Molecular FormulaC24H23F2N9O3S
Molecular Weight555.57 g/mol
Exact Mass555.16
IUPAC Name2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide
SMILESNC(=O)Cc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F
InChIInChI=1S/C24H23F2N9O3S/c25-14-12-15(26)16(10-13(14)11-18(27)36)33-6-3-32(4-7-33)5-8-34-21-19(39-24(34)37)22-29-20(17-2-1-9-38-17)31-35(22)23(28)30-21/h1-2,9-10,12H,3-8,11H2,(H2,27,36)(H2,28,30)
InChIKeySGVRZSJMQKGITO-UHFFFAOYSA-N
XLogP1.47
TPSA153.81 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.57
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide?
The IUPAC name of 2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide (CID 162645933) is 2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide.
What is the SMILES notation for 2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide?
The canonical SMILES for 2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide is NC(=O)Cc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F.
What is the InChIKey of 2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide?
The InChIKey is SGVRZSJMQKGITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N9O3S/c25-14-12-15(26)16(10-13(14)11-18(27)36)33-6-3-32(4-7-33)5-8-34-21-19(39-24(34)37)22-29-20(17-2-1-9-38-17)31-35(22)23(28)30-21/h1-2,9-10,12H,3-8,11H2,(H2,27,36)(H2,28,30).
What are the key properties of 2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide?
2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide has a molecular weight of 555.57 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-2,4-difluorophenyl]acetamide is sourced from PubChem (CID 162645933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).