methyl 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-formyloxypiperazine-1-carboxylate

C24H21F2N7O5 — CID 118697529

IUPACmethyl 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-formyloxypiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C(OC=O)C1
InChIInChI=1S/C24H21F2N7O5/c1-36-24(35)31-7-8-32(21(13-31)37-14-34)23-17(26)11-27-22(28-23)19-10-20(18-6-9-38-30-18)33(29-19)12-15-4-2-3-5-16(15)25/h2-6,9-11,14,21H,7-8,12-13H2,1H3
InChIKeyUYURHMLUILGZMP-UHFFFAOYSA-N
MW525.47 g/mol
LogP2.71
Rot. Bonds7

About methyl 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-formyloxypiperazine-1-carboxylate

methyl 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-formyloxypiperazine-1-carboxylate (PubChem CID 118697529) has the molecular formula C24H21F2N7O5 and a molecular weight of 525.47 g/mol. Its IUPAC name is methyl 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-formyloxypiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-formyloxypiperazine-1-carboxylate
PubChem CID118697529
Molecular FormulaC24H21F2N7O5
Molecular Weight525.47 g/mol
Exact Mass525.16
IUPAC Namemethyl 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-formyloxypiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C(OC=O)C1
InChIInChI=1S/C24H21F2N7O5/c1-36-24(35)31-7-8-32(21(13-31)37-14-34)23-17(26)11-27-22(28-23)19-10-20(18-6-9-38-30-18)33(29-19)12-15-4-2-3-5-16(15)25/h2-6,9-11,14,21H,7-8,12-13H2,1H3
InChIKeyUYURHMLUILGZMP-UHFFFAOYSA-N
XLogP2.71
TPSA128.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-formyloxypiperazine-1-carboxylate?
The IUPAC name of methyl 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-formyloxypiperazine-1-carboxylate (CID 118697529) is methyl 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-formyloxypiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-formyloxypiperazine-1-carboxylate?
The canonical SMILES for methyl 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-formyloxypiperazine-1-carboxylate is COC(=O)N1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C(OC=O)C1.
What is the InChIKey of methyl 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-formyloxypiperazine-1-carboxylate?
The InChIKey is UYURHMLUILGZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O5/c1-36-24(35)31-7-8-32(21(13-31)37-14-34)23-17(26)11-27-22(28-23)19-10-20(18-6-9-38-30-18)33(29-19)12-15-4-2-3-5-16(15)25/h2-6,9-11,14,21H,7-8,12-13H2,1H3.
What are the key properties of methyl 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-formyloxypiperazine-1-carboxylate?
methyl 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-formyloxypiperazine-1-carboxylate has a molecular weight of 525.47 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-formyloxypiperazine-1-carboxylate is sourced from PubChem (CID 118697529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).