[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C39H48FN9O3 — CID 163221744

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CC4CCN(CC5CCNCC5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C39H48FN9O3/c40-31-6-8-32(9-7-31)45-38(50)36(29-4-2-1-3-5-29)52-39(51)35-37(41)43-23-34(46-35)30-22-44-49(26-30)33-14-20-48(21-15-33)25-28-12-18-47(19-13-28)24-27-10-16-42-17-11-27/h1-9,22-23,26-28,33,36,42H,10-21,24-25H2,(H2,41,43)(H,45,50)/t36-/m1/s1
InChIKeyBFGIRCZVDXEJBS-PSXMRANNSA-N
MW709.87 g/mol
LogP4.95
Rot. Bonds11

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221744) has the molecular formula C39H48FN9O3 and a molecular weight of 709.87 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]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-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
PubChem CID163221744
Molecular FormulaC39H48FN9O3
Molecular Weight709.87 g/mol
Exact Mass709.39
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CC4CCN(CC5CCNCC5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C39H48FN9O3/c40-31-6-8-32(9-7-31)45-38(50)36(29-4-2-1-3-5-29)52-39(51)35-37(41)43-23-34(46-35)30-22-44-49(26-30)33-14-20-48(21-15-33)25-28-12-18-47(19-13-28)24-27-10-16-42-17-11-27/h1-9,22-23,26-28,33,36,42H,10-21,24-25H2,(H2,41,43)(H,45,50)/t36-/m1/s1
InChIKeyBFGIRCZVDXEJBS-PSXMRANNSA-N
XLogP4.95
TPSA143.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.87
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]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-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221744) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]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-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]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-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(CC4CCN(CC5CCNCC5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The InChIKey is BFGIRCZVDXEJBS-PSXMRANNSA-N. The full InChI is InChI=1S/C39H48FN9O3/c40-31-6-8-32(9-7-31)45-38(50)36(29-4-2-1-3-5-29)52-39(51)35-37(41)43-23-34(46-35)30-22-44-49(26-30)33-14-20-48(21-15-33)25-28-12-18-47(19-13-28)24-27-10-16-42-17-11-27/h1-9,22-23,26-28,33,36,42H,10-21,24-25H2,(H2,41,43)(H,45,50)/t36-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 709.87 g/mol, XLogP of 4.95, 11 rotatable bonds, 3 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-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).