8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one

C27H28F2N8O3S — CID 146467834

IUPAC8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
SMILESNc1nc2c(sc(=O)n2CCN2CCN(c3ccc(O[C@H]4CNC[C@@H]4F)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C27H28F2N8O3S/c28-17-12-16(40-23-15-31-14-18(23)29)3-4-20(17)35-8-5-34(6-9-35)7-10-36-25-24(41-27(36)38)21-13-19(22-2-1-11-39-22)33-37(21)26(30)32-25/h1-4,11-13,18,23,31H,5-10,14-15H2,(H2,30,32)/t18-,23-/m0/s1
InChIKeyQRHZFHLBPPPSCI-MBSDFSHPSA-N
MW582.64 g/mol
LogP2.60
Rot. Bonds7

About 8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one

8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one (PubChem CID 146467834) has the molecular formula C27H28F2N8O3S and a molecular weight of 582.64 g/mol. Its IUPAC name is 8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one.

Molecular Properties

Compound Name8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
PubChem CID146467834
Molecular FormulaC27H28F2N8O3S
Molecular Weight582.64 g/mol
Exact Mass582.20
IUPAC Name8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
SMILESNc1nc2c(sc(=O)n2CCN2CCN(c3ccc(O[C@H]4CNC[C@@H]4F)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C27H28F2N8O3S/c28-17-12-16(40-23-15-31-14-18(23)29)3-4-20(17)35-8-5-34(6-9-35)7-10-36-25-24(41-27(36)38)21-13-19(22-2-1-11-39-22)33-37(21)26(30)32-25/h1-4,11-13,18,23,31H,5-10,14-15H2,(H2,30,32)/t18-,23-/m0/s1
InChIKeyQRHZFHLBPPPSCI-MBSDFSHPSA-N
XLogP2.60
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one?
The IUPAC name of 8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one (CID 146467834) is 8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one.
What is the SMILES notation for 8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one?
The canonical SMILES for 8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one is Nc1nc2c(sc(=O)n2CCN2CCN(c3ccc(O[C@H]4CNC[C@@H]4F)cc3F)CC2)c2cc(-c3ccco3)nn12.
What is the InChIKey of 8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one?
The InChIKey is QRHZFHLBPPPSCI-MBSDFSHPSA-N. The full InChI is InChI=1S/C27H28F2N8O3S/c28-17-12-16(40-23-15-31-14-18(23)29)3-4-20(17)35-8-5-34(6-9-35)7-10-36-25-24(41-27(36)38)21-13-19(22-2-1-11-39-22)33-37(21)26(30)32-25/h1-4,11-13,18,23,31H,5-10,14-15H2,(H2,30,32)/t18-,23-/m0/s1.
What are the key properties of 8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one?
8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one has a molecular weight of 582.64 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one is sourced from PubChem (CID 146467834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).