[6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide

C21H22ClF2N7O — CID 123476445

IUPAC[6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide
SMILESN#CNc1ncnc(N2CCCC(N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C21H22ClF2N7O/c22-13-7-14(23)9-15(8-13)29-17-4-2-6-31(21(17)32)16-3-1-5-30(10-16)20-18(24)19(26-11-25)27-12-28-20/h7-9,12,16-17,29H,1-6,10H2,(H,26,27,28)
InChIKeyJJXAGLLPWLJJCQ-UHFFFAOYSA-N
MW461.90 g/mol
LogP3.37
Rot. Bonds5

About [6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide

[6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide (PubChem CID 123476445) has the molecular formula C21H22ClF2N7O and a molecular weight of 461.90 g/mol. Its IUPAC name is [6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide.

Molecular Properties

Compound Name[6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide
PubChem CID123476445
Molecular FormulaC21H22ClF2N7O
Molecular Weight461.90 g/mol
Exact Mass461.15
IUPAC Name[6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide
SMILESN#CNc1ncnc(N2CCCC(N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C21H22ClF2N7O/c22-13-7-14(23)9-15(8-13)29-17-4-2-6-31(21(17)32)16-3-1-5-30(10-16)20-18(24)19(26-11-25)27-12-28-20/h7-9,12,16-17,29H,1-6,10H2,(H,26,27,28)
InChIKeyJJXAGLLPWLJJCQ-UHFFFAOYSA-N
XLogP3.37
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide?
The IUPAC name of [6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide (CID 123476445) is [6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide.
What is the SMILES notation for [6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide?
The canonical SMILES for [6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide is N#CNc1ncnc(N2CCCC(N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F.
What is the InChIKey of [6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide?
The InChIKey is JJXAGLLPWLJJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N7O/c22-13-7-14(23)9-15(8-13)29-17-4-2-6-31(21(17)32)16-3-1-5-30(10-16)20-18(24)19(26-11-25)27-12-28-20/h7-9,12,16-17,29H,1-6,10H2,(H,26,27,28).
What are the key properties of [6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide?
[6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide has a molecular weight of 461.90 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[3-(3-chloro-5-fluoroanilino)-2-oxopiperidin-1-yl]piperidin-1-yl]-5-fluoropyrimidin-4-yl]cyanamide is sourced from PubChem (CID 123476445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).