[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C52H60FN11O7 — CID 163221796

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESCOc1ccc(C(=O)N2CCC(CN3CCC(CCN4CCC(n5cc(-c6cnc(N)c(C(=O)O[C@@H](C(=O)Nc7ccc(F)cc7)c7ccccc7)n6)cn5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C52H60FN11O7/c1-70-44-12-7-37(29-43(44)63-28-20-45(65)59-52(63)69)50(67)62-26-16-35(17-27-62)32-61-22-14-34(15-23-61)13-21-60-24-18-41(19-25-60)64-33-38(30-56-64)42-31-55-48(54)46(58-42)51(68)71-47(36-5-3-2-4-6-36)49(66)57-40-10-8-39(53)9-11-40/h2-12,29-31,33-35,41,47H,13-28,32H2,1H3,(H2,54,55)(H,57,66)(H,59,65,69)/t47-/m1/s1
InChIKeyGJLVAMUYLLCELL-QZNUWAOFSA-N
MW970.12 g/mol
LogP6.34
Rot. Bonds15

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221796) has the molecular formula C52H60FN11O7 and a molecular weight of 970.12 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]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-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
PubChem CID163221796
Molecular FormulaC52H60FN11O7
Molecular Weight970.12 g/mol
Exact Mass969.47
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESCOc1ccc(C(=O)N2CCC(CN3CCC(CCN4CCC(n5cc(-c6cnc(N)c(C(=O)O[C@@H](C(=O)Nc7ccc(F)cc7)c7ccccc7)n6)cn5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C52H60FN11O7/c1-70-44-12-7-37(29-43(44)63-28-20-45(65)59-52(63)69)50(67)62-26-16-35(17-27-62)32-61-22-14-34(15-23-61)13-21-60-24-18-41(19-25-60)64-33-38(30-56-64)42-31-55-48(54)46(58-42)51(68)71-47(36-5-3-2-4-6-36)49(66)57-40-10-8-39(53)9-11-40/h2-12,29-31,33-35,41,47H,13-28,32H2,1H3,(H2,54,55)(H,57,66)(H,59,65,69)/t47-/m1/s1
InChIKeyGJLVAMUYLLCELL-QZNUWAOFSA-N
XLogP6.34
TPSA210.45 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.12
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]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-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]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-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221796) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]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-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]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-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is COc1ccc(C(=O)N2CCC(CN3CCC(CCN4CCC(n5cc(-c6cnc(N)c(C(=O)O[C@@H](C(=O)Nc7ccc(F)cc7)c7ccccc7)n6)cn5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The InChIKey is GJLVAMUYLLCELL-QZNUWAOFSA-N. The full InChI is InChI=1S/C52H60FN11O7/c1-70-44-12-7-37(29-43(44)63-28-20-45(65)59-52(63)69)50(67)62-26-16-35(17-27-62)32-61-22-14-34(15-23-61)13-21-60-24-18-41(19-25-60)64-33-38(30-56-64)42-31-55-48(54)46(58-42)51(68)71-47(36-5-3-2-4-6-36)49(66)57-40-10-8-39(53)9-11-40/h2-12,29-31,33-35,41,47H,13-28,32H2,1H3,(H2,54,55)(H,57,66)(H,59,65,69)/t47-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 970.12 g/mol, XLogP of 6.34, 15 rotatable bonds, 3 hydrogen bond donors, and 14 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-[2-[1-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).