(2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide

C31H30FN7O4 — CID 66917586

IUPAC(2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide
SMILESNC(=O)C(C(=O)Nc1ccc(Oc2ccncc2-c2ccc(N3CCNCC3)nc2)c(F)c1)[C@@H](C(N)=O)c1ccccc1
InChIInChI=1S/C31H30FN7O4/c32-23-16-21(38-31(42)28(30(34)41)27(29(33)40)19-4-2-1-3-5-19)7-8-25(23)43-24-10-11-36-18-22(24)20-6-9-26(37-17-20)39-14-12-35-13-15-39/h1-11,16-18,27-28,35H,12-15H2,(H2,33,40)(H2,34,41)(H,38,42)/t27-,28?/m0/s1
InChIKeyVBGGKVVEWBYBLC-MBMZGMDYSA-N
MW583.62 g/mol
LogP2.79
Rot. Bonds10

About (2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide

(2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide (PubChem CID 66917586) has the molecular formula C31H30FN7O4 and a molecular weight of 583.62 g/mol. Its IUPAC name is (2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide.

Molecular Properties

Compound Name(2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide
PubChem CID66917586
Molecular FormulaC31H30FN7O4
Molecular Weight583.62 g/mol
Exact Mass583.23
IUPAC Name(2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide
SMILESNC(=O)C(C(=O)Nc1ccc(Oc2ccncc2-c2ccc(N3CCNCC3)nc2)c(F)c1)[C@@H](C(N)=O)c1ccccc1
InChIInChI=1S/C31H30FN7O4/c32-23-16-21(38-31(42)28(30(34)41)27(29(33)40)19-4-2-1-3-5-19)7-8-25(23)43-24-10-11-36-18-22(24)20-6-9-26(37-17-20)39-14-12-35-13-15-39/h1-11,16-18,27-28,35H,12-15H2,(H2,33,40)(H2,34,41)(H,38,42)/t27-,28?/m0/s1
InChIKeyVBGGKVVEWBYBLC-MBMZGMDYSA-N
XLogP2.79
TPSA165.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.62
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide?
The IUPAC name of (2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide (CID 66917586) is (2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide.
What is the SMILES notation for (2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide?
The canonical SMILES for (2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide is NC(=O)C(C(=O)Nc1ccc(Oc2ccncc2-c2ccc(N3CCNCC3)nc2)c(F)c1)[C@@H](C(N)=O)c1ccccc1.
What is the InChIKey of (2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide?
The InChIKey is VBGGKVVEWBYBLC-MBMZGMDYSA-N. The full InChI is InChI=1S/C31H30FN7O4/c32-23-16-21(38-31(42)28(30(34)41)27(29(33)40)19-4-2-1-3-5-19)7-8-25(23)43-24-10-11-36-18-22(24)20-6-9-26(37-17-20)39-14-12-35-13-15-39/h1-11,16-18,27-28,35H,12-15H2,(H2,33,40)(H2,34,41)(H,38,42)/t27-,28?/m0/s1.
What are the key properties of (2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide?
(2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide has a molecular weight of 583.62 g/mol, XLogP of 2.79, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-N-[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]-2-phenylethane-1,1,2-tricarboxamide is sourced from PubChem (CID 66917586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).