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

C34H40FN9O3 — CID 163221969

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CCCN4CCNCC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C34H40FN9O3/c35-26-7-9-27(10-8-26)40-33(45)31(24-5-2-1-3-6-24)47-34(46)30-32(36)38-22-29(41-30)25-21-39-44(23-25)28-11-17-42(18-12-28)15-4-16-43-19-13-37-14-20-43/h1-3,5-10,21-23,28,31,37H,4,11-20H2,(H2,36,38)(H,40,45)/t31-/m1/s1
InChIKeyNHKVBBQVIZZNOI-WJOKGBTCSA-N
MW641.75 g/mol
LogP3.53
Rot. Bonds11

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

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221969) has the molecular formula C34H40FN9O3 and a molecular weight of 641.75 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(3-piperazin-1-ylpropyl)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-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
PubChem CID163221969
Molecular FormulaC34H40FN9O3
Molecular Weight641.75 g/mol
Exact Mass641.32
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CCCN4CCNCC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C34H40FN9O3/c35-26-7-9-27(10-8-26)40-33(45)31(24-5-2-1-3-6-24)47-34(46)30-32(36)38-22-29(41-30)25-21-39-44(23-25)28-11-17-42(18-12-28)15-4-16-43-19-13-37-14-20-43/h1-3,5-10,21-23,28,31,37H,4,11-20H2,(H2,36,38)(H,40,45)/t31-/m1/s1
InChIKeyNHKVBBQVIZZNOI-WJOKGBTCSA-N
XLogP3.53
TPSA143.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(3-piperazin-1-ylpropyl)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-(3-piperazin-1-ylpropyl)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-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221969) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(3-piperazin-1-ylpropyl)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-(3-piperazin-1-ylpropyl)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-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(CCCN4CCNCC4)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-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The InChIKey is NHKVBBQVIZZNOI-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H40FN9O3/c35-26-7-9-27(10-8-26)40-33(45)31(24-5-2-1-3-6-24)47-34(46)30-32(36)38-22-29(41-30)25-21-39-44(23-25)28-11-17-42(18-12-28)15-4-16-43-19-13-37-14-20-43/h1-3,5-10,21-23,28,31,37H,4,11-20H2,(H2,36,38)(H,40,45)/t31-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 641.75 g/mol, XLogP of 3.53, 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-(3-piperazin-1-ylpropyl)piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).