(2Z)-2-(aminomethylidene)-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]butanediamide

C22H18F2N8O3 — CID 166998193

IUPAC(2Z)-2-(aminomethylidene)-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]butanediamide
SMILESN/C=C(/CC(N)=O)C(=O)Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C22H18F2N8O3/c23-14-4-2-1-3-12(14)11-32-18(16-5-6-35-31-16)8-17(30-32)21-27-10-15(24)20(28-21)29-22(34)13(9-25)7-19(26)33/h1-6,8-10H,7,11,25H2,(H2,26,33)(H,27,28,29,34)/b13-9-
InChIKeyXWQHKCDGSNEUSS-LCYFTJDESA-N
MW480.44 g/mol
LogP1.98
Rot. Bonds8

About (2Z)-2-(aminomethylidene)-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]butanediamide

(2Z)-2-(aminomethylidene)-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]butanediamide (PubChem CID 166998193) has the molecular formula C22H18F2N8O3 and a molecular weight of 480.44 g/mol. Its IUPAC name is (2Z)-2-(aminomethylidene)-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]butanediamide.

Molecular Properties

Compound Name(2Z)-2-(aminomethylidene)-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]butanediamide
PubChem CID166998193
Molecular FormulaC22H18F2N8O3
Molecular Weight480.44 g/mol
Exact Mass480.15
IUPAC Name(2Z)-2-(aminomethylidene)-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]butanediamide
SMILESN/C=C(/CC(N)=O)C(=O)Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C22H18F2N8O3/c23-14-4-2-1-3-12(14)11-32-18(16-5-6-35-31-16)8-17(30-32)21-27-10-15(24)20(28-21)29-22(34)13(9-25)7-19(26)33/h1-6,8-10H,7,11,25H2,(H2,26,33)(H,27,28,29,34)/b13-9-
InChIKeyXWQHKCDGSNEUSS-LCYFTJDESA-N
XLogP1.98
TPSA167.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(aminomethylidene)-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]butanediamide?
The IUPAC name of (2Z)-2-(aminomethylidene)-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]butanediamide (CID 166998193) is (2Z)-2-(aminomethylidene)-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]butanediamide.
What is the SMILES notation for (2Z)-2-(aminomethylidene)-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]butanediamide?
The canonical SMILES for (2Z)-2-(aminomethylidene)-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]butanediamide is N/C=C(/CC(N)=O)C(=O)Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of (2Z)-2-(aminomethylidene)-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]butanediamide?
The InChIKey is XWQHKCDGSNEUSS-LCYFTJDESA-N. The full InChI is InChI=1S/C22H18F2N8O3/c23-14-4-2-1-3-12(14)11-32-18(16-5-6-35-31-16)8-17(30-32)21-27-10-15(24)20(28-21)29-22(34)13(9-25)7-19(26)33/h1-6,8-10H,7,11,25H2,(H2,26,33)(H,27,28,29,34)/b13-9-.
What are the key properties of (2Z)-2-(aminomethylidene)-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]butanediamide?
(2Z)-2-(aminomethylidene)-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]butanediamide has a molecular weight of 480.44 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(aminomethylidene)-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]butanediamide is sourced from PubChem (CID 166998193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).