[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C38H43FN8O6 — CID 163221715

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(n3cc(-c4cnc(N)c(C(=O)O[C@@H](C(=O)Nc5ccc(F)cc5)c5ccccc5)n4)cn3)CC2)CC1
InChIInChI=1S/C38H43FN8O6/c1-38(2,3)53-37(51)46-17-13-25(14-18-46)35(49)45-19-15-29(16-20-45)47-23-26(21-42-47)30-22-41-33(40)31(44-30)36(50)52-32(24-7-5-4-6-8-24)34(48)43-28-11-9-27(39)10-12-28/h4-12,21-23,25,29,32H,13-20H2,1-3H3,(H2,40,41)(H,43,48)/t32-/m1/s1
InChIKeyAVACMTYSNPEBIG-JGCGQSQUSA-N
MW726.81 g/mol
LogP5.41
Rot. Bonds8

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221715) has the molecular formula C38H43FN8O6 and a molecular weight of 726.81 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
PubChem CID163221715
Molecular FormulaC38H43FN8O6
Molecular Weight726.81 g/mol
Exact Mass726.33
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(n3cc(-c4cnc(N)c(C(=O)O[C@@H](C(=O)Nc5ccc(F)cc5)c5ccccc5)n4)cn3)CC2)CC1
InChIInChI=1S/C38H43FN8O6/c1-38(2,3)53-37(51)46-17-13-25(14-18-46)35(49)45-19-15-29(16-20-45)47-23-26(21-42-47)30-22-41-33(40)31(44-30)36(50)52-32(24-7-5-4-6-8-24)34(48)43-28-11-9-27(39)10-12-28/h4-12,21-23,25,29,32H,13-20H2,1-3H3,(H2,40,41)(H,43,48)/t32-/m1/s1
InChIKeyAVACMTYSNPEBIG-JGCGQSQUSA-N
XLogP5.41
TPSA174.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.81
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221715) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate.
What is the SMILES notation for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The canonical SMILES for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(n3cc(-c4cnc(N)c(C(=O)O[C@@H](C(=O)Nc5ccc(F)cc5)c5ccccc5)n4)cn3)CC2)CC1.
What is the InChIKey of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The InChIKey is AVACMTYSNPEBIG-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H43FN8O6/c1-38(2,3)53-37(51)46-17-13-25(14-18-46)35(49)45-19-15-29(16-20-45)47-23-26(21-42-47)30-22-41-33(40)31(44-30)36(50)52-32(24-7-5-4-6-8-24)34(48)43-28-11-9-27(39)10-12-28/h4-12,21-23,25,29,32H,13-20H2,1-3H3,(H2,40,41)(H,43,48)/t32-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 726.81 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).