[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C26H24FN7O3 — CID 163221725

IUPAC[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn([C@H]3CCNC3)c2)nc1C(=O)OC(C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C26H24FN7O3/c27-18-6-8-19(9-7-18)32-25(35)23(16-4-2-1-3-5-16)37-26(36)22-24(28)30-14-21(33-22)17-12-31-34(15-17)20-10-11-29-13-20/h1-9,12,14-15,20,23,29H,10-11,13H2,(H2,28,30)(H,32,35)/t20-,23?/m0/s1
InChIKeyYLAPKAKBPRFMIP-AJZOCDQUSA-N
MW501.52 g/mol
LogP3.13
Rot. Bonds7

About [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazine-2-carboxylate

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221725) has the molecular formula C26H24FN7O3 and a molecular weight of 501.52 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazine-2-carboxylate
PubChem CID163221725
Molecular FormulaC26H24FN7O3
Molecular Weight501.52 g/mol
Exact Mass501.19
IUPAC Name[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn([C@H]3CCNC3)c2)nc1C(=O)OC(C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C26H24FN7O3/c27-18-6-8-19(9-7-18)32-25(35)23(16-4-2-1-3-5-16)37-26(36)22-24(28)30-14-21(33-22)17-12-31-34(15-17)20-10-11-29-13-20/h1-9,12,14-15,20,23,29H,10-11,13H2,(H2,28,30)(H,32,35)/t20-,23?/m0/s1
InChIKeyYLAPKAKBPRFMIP-AJZOCDQUSA-N
XLogP3.13
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221725) is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazine-2-carboxylate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn([C@H]3CCNC3)c2)nc1C(=O)OC(C(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The InChIKey is YLAPKAKBPRFMIP-AJZOCDQUSA-N. The full InChI is InChI=1S/C26H24FN7O3/c27-18-6-8-19(9-7-18)32-25(35)23(16-4-2-1-3-5-16)37-26(36)22-24(28)30-14-21(33-22)17-12-31-34(15-17)20-10-11-29-13-20/h1-9,12,14-15,20,23,29H,10-11,13H2,(H2,28,30)(H,32,35)/t20-,23?/m0/s1.
What are the key properties of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 501.52 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).