[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate

C27H27F2N7O3 — CID 70983774

IUPAC[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
SMILESN[C@@H]1c2nccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
InChIInChI=1S/C27H27F2N7O3/c28-18-4-1-3-16(21(18)29)17-6-7-20(23-24(22(17)30)32-12-11-31-23)39-27(38)35-13-8-15(9-14-35)36-19-5-2-10-33-25(19)34-26(36)37/h1-5,10-12,15,17,20,22H,6-9,13-14,30H2,(H,33,34,37)/t17-,20+,22-/m0/s1
InChIKeyBGQPHPFHRRGASR-WEYGHZABSA-N
MW535.56 g/mol
LogP3.88
Rot. Bonds3

About [(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate

[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (PubChem CID 70983774) has the molecular formula C27H27F2N7O3 and a molecular weight of 535.56 g/mol. Its IUPAC name is [(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
PubChem CID70983774
Molecular FormulaC27H27F2N7O3
Molecular Weight535.56 g/mol
Exact Mass535.21
IUPAC Name[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
SMILESN[C@@H]1c2nccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
InChIInChI=1S/C27H27F2N7O3/c28-18-4-1-3-16(21(18)29)17-6-7-20(23-24(22(17)30)32-12-11-31-23)39-27(38)35-13-8-15(9-14-35)36-19-5-2-10-33-25(19)34-26(36)37/h1-5,10-12,15,17,20,22H,6-9,13-14,30H2,(H,33,34,37)/t17-,20+,22-/m0/s1
InChIKeyBGQPHPFHRRGASR-WEYGHZABSA-N
XLogP3.88
TPSA132.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The IUPAC name of [(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate (CID 70983774) is [(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for [(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate is N[C@@H]1c2nccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.
What is the InChIKey of [(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
The InChIKey is BGQPHPFHRRGASR-WEYGHZABSA-N. The full InChI is InChI=1S/C27H27F2N7O3/c28-18-4-1-3-16(21(18)29)17-6-7-20(23-24(22(17)30)32-12-11-31-23)39-27(38)35-13-8-15(9-14-35)36-19-5-2-10-33-25(19)34-26(36)37/h1-5,10-12,15,17,20,22H,6-9,13-14,30H2,(H,33,34,37)/t17-,20+,22-/m0/s1.
What are the key properties of [(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate?
[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate has a molecular weight of 535.56 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70983774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).