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

C36H40FN11O3 — CID 163221718

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-(1-piperidin-4-yltriazol-4-yl)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CCc4cn(C5CCNCC5)nn4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C36H40FN11O3/c37-26-6-8-27(9-7-26)42-35(49)33(24-4-2-1-3-5-24)51-36(50)32-34(38)40-21-31(43-32)25-20-41-47(22-25)30-13-18-46(19-14-30)17-12-28-23-48(45-44-28)29-10-15-39-16-11-29/h1-9,20-23,29-30,33,39H,10-19H2,(H2,38,40)(H,42,49)/t33-/m1/s1
InChIKeyLPIKSCFIJVXNOB-MGBGTMOVSA-N
MW693.79 g/mol
LogP3.99
Rot. Bonds11

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-(1-piperidin-4-yltriazol-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-piperidin-4-yltriazol-4-yl)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221718) has the molecular formula C36H40FN11O3 and a molecular weight of 693.79 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-(1-piperidin-4-yltriazol-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-piperidin-4-yltriazol-4-yl)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
PubChem CID163221718
Molecular FormulaC36H40FN11O3
Molecular Weight693.79 g/mol
Exact Mass693.33
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-(1-piperidin-4-yltriazol-4-yl)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CCc4cn(C5CCNCC5)nn4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C36H40FN11O3/c37-26-6-8-27(9-7-26)42-35(49)33(24-4-2-1-3-5-24)51-36(50)32-34(38)40-21-31(43-32)25-20-41-47(22-25)30-13-18-46(19-14-30)17-12-28-23-48(45-44-28)29-10-15-39-16-11-29/h1-9,20-23,29-30,33,39H,10-19H2,(H2,38,40)(H,42,49)/t33-/m1/s1
InChIKeyLPIKSCFIJVXNOB-MGBGTMOVSA-N
XLogP3.99
TPSA171.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.79
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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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-piperidin-4-yltriazol-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-piperidin-4-yltriazol-4-yl)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221718) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-(1-piperidin-4-yltriazol-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-piperidin-4-yltriazol-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-piperidin-4-yltriazol-4-yl)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(CCc4cn(C5CCNCC5)nn4)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-[2-(1-piperidin-4-yltriazol-4-yl)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The InChIKey is LPIKSCFIJVXNOB-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H40FN11O3/c37-26-6-8-27(9-7-26)42-35(49)33(24-4-2-1-3-5-24)51-36(50)32-34(38)40-21-31(43-32)25-20-41-47(22-25)30-13-18-46(19-14-30)17-12-28-23-48(45-44-28)29-10-15-39-16-11-29/h1-9,20-23,29-30,33,39H,10-19H2,(H2,38,40)(H,42,49)/t33-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-(1-piperidin-4-yltriazol-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-piperidin-4-yltriazol-4-yl)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 693.79 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 13 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-piperidin-4-yltriazol-4-yl)ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).